3-[(3-carbamoylphenyl)methyl]-N-(4-methoxy-2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 714571
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H25N3O3/c1-14-10-18(27-2)6-7-19(14)23-21(26)24-9-8-16(13-24)11-15-4-3-5-17(12-15)20(22)25/h3-7,10,12,16H,8-9,11,13H2,1-2H3,(H2,22,25)(H,23,26)
• InChIKey: YKEOYOGNKCRHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-carbamoylphenyl)methyl]-N-(4-methoxy-2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-[(3-carbamoylphenyl)methyl]-N-(4-methoxy-2-methylphenyl)pyrrolidine-1-carboxamide
• 别名: 3-[3-(aminocarbonyl)benzyl]-N-(4-methoxy-2-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.057341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8802955
• LogD (pH = 7.4): 2.880296
• Log P: 2.8802962
• 摩尔折射率: 106.6825 cm^3
• 极化性: 39.689262 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5