4-methoxy-1-methyl-5-{1-methyl-5-[(phenylcarbamoyl)amino]-1H-1,3-benzodiazol-2-yl}-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 222764
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)Nc2ccccc2)c(c(cn1C)C(=O)NCC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)Nc1ccccc1)C)C(=O)NCC(C)C
• InChI: InChI=1S/C26H30N6O3/c1-16(2)14-27-25(33)19-15-31(3)22(23(19)35-5)24-30-20-13-18(11-12-21(20)32(24)4)29-26(34)28-17-9-7-6-8-10-17/h6-13,15-16H,14H2,1-5H3,(H,27,33)(H2,28,29,34)
• InChIKey: VURNLRMIGHRHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-methyl-5-{1-methyl-5-[(phenylcarbamoyl)amino]-1H-1,3-benzodiazol-2-yl}-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 4-methoxy-1-methyl-5-{1-methyl-5-[(phenylcarbamoyl)amino]-1,3-benzodiazol-2-yl}-N-(2-methylpropyl)pyrrole-3-carboxamide

登记号

• PubChem SID: 164278674
• PubChem CID: 45490457

理论计算性质

• Acid pKa: 11.316375
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.0073214
• LogD (pH = 7.4): 4.03742
• Log P: 4.0378695
• 摩尔折射率: 148.6771 cm^3
• 极化性: 52.611732 Å^3
• 极化表面积: 102.21 Å^2
• 可自由旋转的化学键: 6
• 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