3-(azetidine-1-carbonyl)-N-[(3-methoxyphenyl)methyl]-N-methylbenzene-1-sulfonamide

• ChemBase编号: 426218
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(N(Cc1cc(OC)ccc1)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: COc1cccc(c1)CN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)C
• InChI: InChI=1S/C19H22N2O4S/c1-20(14-15-6-3-8-17(12-15)25-2)26(23,24)18-9-4-7-16(13-18)19(22)21-10-5-11-21/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
• InChIKey: JCQFOSLIZWKADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidine-1-carbonyl)-N-[(3-methoxyphenyl)methyl]-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-(azetidine-1-carbonyl)-N-[(3-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
• 别名: 3-(azetidin-1-ylcarbonyl)-N-(3-methoxybenzyl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7798578
• LogD (pH = 7.4): 1.7798578
• Log P: 1.7798578
• 摩尔折射率: 100.8533 cm^3
• 极化性: 39.037247 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.33
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5