3-(azetidine-1-carbonyl)-N-{[1-(ethoxymethyl)cyclobutyl]methyl}benzene-1-sulfonamide

• ChemBase编号: 403858
• 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)N2CCC2)ccc1)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C18H26N2O4S/c1-2-24-14-18(8-4-9-18)13-19-25(22,23)16-7-3-6-15(12-16)17(21)20-10-5-11-20/h3,6-7,12,19H,2,4-5,8-11,13-14H2,1H3
• InChIKey: HHBRHOGWPKVFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidine-1-carbonyl)-N-{[1-(ethoxymethyl)cyclobutyl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 3-(azetidine-1-carbonyl)-N-{[1-(ethoxymethyl)cyclobutyl]methyl}benzenesulfonamide
• 别名: 3-(azetidin-1-ylcarbonyl)-N-{[1-(ethoxymethyl)cyclobutyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.879652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3116739
• LogD (pH = 7.4): 1.3104172
• Log P: 1.31169
• 摩尔折射率: 97.0964 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.67
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7