N-[4-(3-methoxyphenyl)phenyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 498231
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)Cc1nc([nH]c1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1Cc1c[nH]c(n1)C
• InChI: InChI=1S/C23H26N4O2/c1-16-24-14-20(25-16)15-27-12-4-7-22(27)23(28)26-19-10-8-17(9-11-19)18-5-3-6-21(13-18)29-2/h3,5-6,8-11,13-14,22H,4,7,12,15H2,1-2H3,(H,24,25)(H,26,28)
• InChIKey: HJIMGWHSBGGXOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.0698185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5530022
• LogD (pH = 7.4): 2.8905287
• Log P: 3.0203023
• 摩尔折射率: 114.7216 cm^3
• 极化性: 45.023167 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.1
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5