1-methanesulfonyl-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 824647
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C19H22N2O4S/c1-25-15-11-9-14(10-12-15)16-6-3-4-7-17(16)20-19(22)18-8-5-13-21(18)26(2,23)24/h3-4,6-7,9-12,18H,5,8,13H2,1-2H3,(H,20,22)
• InChIKey: BBIQGAWOQSMIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-methanesulfonyl-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-(methylsulfonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.745044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9316957
• LogD (pH = 7.4): 1.9316938
• Log P: 1.9316957
• 摩尔折射率: 101.1079 cm^3
• 极化性: 40.612263 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.08
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3