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

• ChemBase编号: 562272
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(Cc3cc(OC)ccc3)CCC2)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H26N4O2/c1-17-24-12-14-27(17)20-10-8-19(9-11-20)25-23(28)22-7-4-13-26(22)16-18-5-3-6-21(15-18)29-2/h3,5-6,8-12,14-15,22H,4,7,13,16H2,1-2H3,(H,25,28)
• InChIKey: RZWWBWWNRMJOSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.551136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33770412
• LogD (pH = 7.4): 2.743974
• Log P: 3.1732395
• 摩尔折射率: 125.1012 cm^3
• 极化性: 44.3379 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5