2-(3-methoxyphenyl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 469913
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCC1)Nc1c(SC)cccc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C19H22N2O2S/c1-23-15-8-5-7-14(13-15)17-10-6-12-21(17)19(22)20-16-9-3-4-11-18(16)24-2/h3-5,7-9,11,13,17H,6,10,12H2,1-2H3,(H,20,22)
• InChIKey: XAMRAHZDVBGASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(3-methoxyphenyl)-N-[2-(methylthio)phenyl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.416042
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9853463
• LogD (pH = 7.4): 3.9853423
• Log P: 3.9853463
• 摩尔折射率: 100.437 cm^3
• 极化性: 38.135296 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.34
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4