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

• ChemBase编号: 841991
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)C2(CC2)C)C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C(=O)C1(C)CC1
• InChI: InChI=1S/C23H26N2O3/c1-23(13-14-23)22(27)25-15-5-8-20(25)21(26)24-19-7-4-3-6-18(19)16-9-11-17(28-2)12-10-16/h3-4,6-7,9-12,20H,5,8,13-15H2,1-2H3,(H,24,26)
• InChIKey: DYLNQYYXZDPLGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.782642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7724671
• LogD (pH = 7.4): 3.7724657
• Log P: 3.7724674
• 摩尔折射率: 109.4071 cm^3
• 极化性: 43.160885 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4