N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methyl-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide

• ChemBase编号: 222884
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)N1CCCCCC1)O
• Canonical SMILES: O=C(C(C)C)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H31N5O3/c1-15(2)23(31)25-16-9-10-19-18(13-16)26-22(28(19)4)20-21(30)17(14-27(20)3)24(32)29-11-7-5-6-8-12-29/h9-10,13-15,30H,5-8,11-12H2,1-4H3,(H,25,31)
• InChIKey: WWLYZVWEMMFHEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methyl-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide
• IUPAC传统名: N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methylpyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}-2-methylpropanamide

登记号

• PubChem SID: 164278794
• PubChem CID: 45490543

理论计算性质

• Acid pKa: 7.4277406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1103563
• LogD (pH = 7.4): 3.872552
• Log P: 4.152106
• 摩尔折射率: 136.1599 cm^3
• 极化性: 48.457653 Å^3
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 3
• 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