oxalic acid ethyl 3-[1-(2-{[(4-cyanophenyl)amino]methyl}-1-(2H3)methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate

• ChemBase编号: 165434
• 分子式: C29H28N6O7
• 平均质量: 572.56862
• 单一同位素质量: 572.20194727
• SMILES: OC(=O)C(=O)O.c1cnc(cc1)N(CCC(=O)OCC)C(=O)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C#N
• Canonical SMILES: OC(=O)C(=O)O.CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C#N)c1ccccn1
• InChI: InChI=1S/C27H26N6O3.C2H2O4/c1-3-36-26(34)13-15-33(24-6-4-5-14-29-24)27(35)20-9-12-23-22(16-20)31-25(32(23)2)18-30-21-10-7-19(17-28)8-11-21;3-1(4)2(5)6/h4-12,14,16,30H,3,13,15,18H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: JMECGZWCALSAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: oxalic acid ethyl 3-[1-(2-{[(4-cyanophenyl)amino]methyl}-1-(^2H₃)methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate
• IUPAC传统名: oxalic acid ethyl 3-[1-(2-{[(4-cyanophenyl)amino]methyl}-1-(^2H₃)methyl-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate
• 别名: N-[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanine Ethyl Ester Ethanedioate; Deacetamidine Cyano Dabigatran-d3 Ethyl Ester Oxalate

登记号

• PubChem SID: 162259567
• PubChem CID: 71315198

理论计算性质

• Acid pKa: 16.076275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1506844
• LogD (pH = 7.4): 3.1600077
• Log P: 3.1601279
• 摩尔折射率: 136.8279 cm^3
• 极化性: 52.57761 Å^3
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - D195662

Dabigatran (D100090) derivative.