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

• ChemBase编号: 222977
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccc(cc2)OC)c3)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccc(cc1)OC)C)C(=O)NC(C)C
• InChI: InChI=1S/C26H29N5O4/c1-15(2)27-26(33)19-14-30(3)22(23(19)35-6)24-29-20-13-17(9-12-21(20)31(24)4)28-25(32)16-7-10-18(34-5)11-8-16/h7-15H,1-6H3,(H,27,33)(H,28,32)
• InChIKey: VTPIHAYVIKAIHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278887
• PubChem CID: 45490615

理论计算性质

• Acid pKa: 10.934988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3212214
• LogD (pH = 7.4): 3.3551776
• Log P: 3.3557532
• 摩尔折射率: 146.1022 cm^3
• 极化性: 52.137882 Å^3
• 极化表面积: 99.41 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