3-(azepane-1-carbonyl)-N-[(3-methyloxetan-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 659364
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCCCC2)ccc1)NCC1(COC1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1(C)COC1)N1CCCCCC1
• InChI: InChI=1S/C18H26N2O4S/c1-18(13-24-14-18)12-19-25(22,23)16-8-6-7-15(11-16)17(21)20-9-4-2-3-5-10-20/h6-8,11,19H,2-5,9-10,12-14H2,1H3
• InChIKey: QLFGUDVTWUOWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(3-methyloxetan-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide
• 别名: 3-(azepan-1-ylcarbonyl)-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.879418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6183289
• LogD (pH = 7.4): 1.6170717
• Log P: 1.6183451
• 摩尔折射率: 96.909 cm^3
• 极化性: 37.960938 Å^3
• 极化表面积: 75.71 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: 1.26
• LOG S: -2.95
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4