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

• ChemBase编号: 223152
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)Nc2ccccc2)c(c(cn1C)C(=O)N(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)Nc1ccccc1)C)C(=O)N(C)C
• InChI: InChI=1S/C24H26N6O3/c1-28(2)23(31)17-14-29(3)20(21(17)33-5)22-27-18-13-16(11-12-19(18)30(22)4)26-24(32)25-15-9-7-6-8-10-15/h6-14H,1-5H3,(H2,25,26,32)
• InChIKey: FZPAJORFQXXGNQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279062
• PubChem CID: 45490735

理论计算性质

• Acid pKa: 11.319639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.986707
• LogD (pH = 7.4): 3.0167933
• Log P: 3.0172422
• 摩尔折射率: 139.8296 cm^3
• 极化性: 48.927055 Å^3
• 极化表面积: 93.42 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