5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 629508
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(CC2)c2cc(OC)ccc2)cc(c1C)C)N
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C19H22N2O4S/c1-12-9-15(11-18(13(12)2)26(20,23)24)19(22)21-8-7-17(21)14-5-4-6-16(10-14)25-3/h4-6,9-11,17H,7-8H2,1-3H3,(H2,20,23,24)
• InChIKey: CPKUBGCPZVARMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
• 别名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4191072
• LogD (pH = 7.4): 2.4184709
• Log P: 2.4191155
• 摩尔折射率: 100.8125 cm^3
• 极化性: 38.888325 Å^3
• 极化表面积: 89.7 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: 1.32
• LOG S: -3.06
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4