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

• ChemBase编号: 550004
• 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)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C(=O)C1(C)CC1
• InChI: InChI=1S/C23H26N2O3/c1-23(12-13-23)22(27)25-14-4-7-20(25)21(26)24-18-10-8-16(9-11-18)17-5-3-6-19(15-17)28-2/h3,5-6,8-11,15,20H,4,7,12-14H2,1-2H3,(H,24,26)
• InChIKey: CNCJXUWIJXMDMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7724671
• LogD (pH = 7.4): 3.772467
• Log P: 3.7724674
• 摩尔折射率: 109.4071 cm^3
• 极化性: 43.16019 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: 3.61
• LOG S: -4.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4