N-[4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)phenyl]ethane-1-sulfonamide

• ChemBase编号: 765342
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2CCN(C3CCCC3)CCC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H29N3O3S/c1-2-26(24,25)20-17-10-8-16(9-11-17)19(23)22-13-5-12-21(14-15-22)18-6-3-4-7-18/h8-11,18,20H,2-7,12-15H2,1H3
• InChIKey: GSQXJMGFDQIGIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)phenyl]ethane-1-sulfonamide
• IUPAC传统名: N-[4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)phenyl]ethanesulfonamide
• 别名: N-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]phenyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.358829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7208991
• LogD (pH = 7.4): -0.08092074
• Log P: 0.9948386
• 摩尔折射率: 103.8141 cm^3
• 极化性: 40.64161 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.92
• LOG S: -3.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4