4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanamido)-1H-1,3-benzodiazol-2-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 222827
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CC(C)C)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C
• InChI: InChI=1S/C21H27N5O3/c1-12(2)9-17(27)23-13-7-8-16-15(10-13)24-20(26(16)5)18-19(29-6)14(11-25(18)4)21(28)22-3/h7-8,10-12H,9H2,1-6H3,(H,22,28)(H,23,27)
• InChIKey: BYXBANGBUGBKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanamido)-1H-1,3-benzodiazol-2-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanamido)-1,3-benzodiazol-2-yl]pyrrole-3-carboxamide

登记号

• PubChem SID: 164278737
• PubChem CID: 45490504

理论计算性质

• Acid pKa: 13.168482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2820244
• LogD (pH = 7.4): 2.3175166
• Log P: 2.3179908
• 摩尔折射率: 123.5776 cm^3
• 极化性: 43.733814 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds