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

• ChemBase编号: 222791
• 分子式: C23H24N6O3
• 平均质量: 432.47506
• 单一同位素质量: 432.19098866
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)Nc2ccccc2)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C23H24N6O3/c1-24-22(30)16-13-28(2)19(20(16)32-4)21-27-17-12-15(10-11-18(17)29(21)3)26-23(31)25-14-8-6-5-7-9-14/h5-13H,1-4H3,(H,24,30)(H2,25,26,31)
• InChIKey: WJTCDMYWRHYSLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278701
• PubChem CID: 45490476

理论计算性质

• Acid pKa: 11.315548
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.763017
• LogD (pH = 7.4): 2.7931166
• Log P: 2.793566
• 摩尔折射率: 134.9329 cm^3
• 极化性: 47.08537 Å^3
• 极化表面积: 102.21 Å^2
• 可自由旋转的化学键: 4
• 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