N-cyclopentyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 540842
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(NC1CCCC1)c1cc(C(=O)N2CCC(=O)N(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CCC1=O)C(=O)c1cccc(c1)S(=O)(=O)NC1CCCC1
• InChI: InChI=1S/C18H25N3O4S/c1-20-11-12-21(10-9-17(20)22)18(23)14-5-4-8-16(13-14)26(24,25)19-15-6-2-3-7-15/h4-5,8,13,15,19H,2-3,6-7,9-12H2,1H3
• InChIKey: UNKBVBJLXZWHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-cyclopentyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)benzenesulfonamide
• 别名: N-cyclopentyl-3-[(4-methyl-5-oxo-1,4-diazepan-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.871261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6395111
• LogD (pH = 7.4): 0.63823
• Log P: 0.63952756
• 摩尔折射率: 98.8282 cm^3
• 极化性: 38.50182 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.29
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3