3-(1,4-diazepane-1-carbonyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}benzene-1-sulfonamide

• ChemBase编号: 673764
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCNCC2)ccc1)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C18H27N3O4S/c22-14-18(6-2-7-18)13-20-26(24,25)16-5-1-4-15(12-16)17(23)21-10-3-8-19-9-11-21/h1,4-5,12,19-20,22H,2-3,6-11,13-14H2
• InChIKey: RCYCWTMHZKJRHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-diazepane-1-carbonyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 3-(1,4-diazepane-1-carbonyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}benzenesulfonamide
• 别名: 3-(1,4-diazepan-1-ylcarbonyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.903088
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.930446
• LogD (pH = 7.4): -1.2979798
• Log P: -0.25075716
• 摩尔折射率: 100.321 cm^3
• 极化性: 39.42 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.27
• LOG S: -3.06
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5