N-[4-(3-methoxyphenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 644445
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O3S/c1-26-18-6-3-5-16(13-18)15-8-10-17(11-9-15)22-21(25)19-7-4-12-23(19)20(24)14-27-2/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H,22,25)
• InChIKey: GJNVDRMCMGVICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-[(methylthio)acetyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.292268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0502315
• LogD (pH = 7.4): 3.050231
• Log P: 3.0502315
• 摩尔折射率: 109.9871 cm^3
• 极化性: 43.264385 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.89
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4