N-{[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-hydroxyazepan-4-yl]methyl}methanesulfonamide

• ChemBase编号: 567368
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC(CNS(=O)(=O)C)(O)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC(CC1)(O)CNS(=O)(=O)C
• InChI: InChI=1S/C17H29N3O4S/c1-5-20-13(2)11-15(14(20)3)16(21)19-9-6-7-17(22,8-10-19)12-18-25(4,23)24/h11,18,22H,5-10,12H2,1-4H3
• InChIKey: SKLFNPDYQMKVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-hydroxyazepan-4-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-hydroxyazepan-4-yl]methyl}methanesulfonamide
• 别名: N-({1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-hydroxy-4-azepanyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.957917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39319205
• LogD (pH = 7.4): -0.3942416
• Log P: -0.3931784
• 摩尔折射率: 98.8864 cm^3
• 极化性: 38.00236 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.92
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 4