4-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]morpholine-2-carboxylic acid

• ChemBase编号: 527892
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(C(=O)O)OCC1)c2)N1CCOCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H22N4O5/c1-20-14-3-2-12(16(23)22-6-9-27-15(11-22)17(24)25)10-13(14)19-18(20)21-4-7-26-8-5-21/h2-3,10,15H,4-9,11H2,1H3,(H,24,25)
• InChIKey: ODPKUJUTUCPHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]morpholine-2-carboxylic acid
• 别名: 4-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3478203
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0991352
• LogD (pH = 7.4): -2.4708626
• Log P: -0.62441427
• 摩尔折射率: 96.6178 cm^3
• 极化性: 37.458332 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.42
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 3