1-({4-[(3-methoxyphenyl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 408577
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(C(=O)NC)CN(Cc2ccc(C(=O)Nc3cc(OC)ccc3)cc2)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C21H25N3O3/c1-22-20(25)17-10-11-24(14-17)13-15-6-8-16(9-7-15)21(26)23-18-4-3-5-19(12-18)27-2/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: MTIGIHIOLCADQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(3-methoxyphenyl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-({4-[(3-methoxyphenyl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide
• 别名: 1-(4-{[(3-methoxyphenyl)amino]carbonyl}benzyl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.855877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1281912
• LogD (pH = 7.4): 0.48518926
• Log P: 2.050039
• 摩尔折射率: 106.9432 cm^3
• 极化性: 40.345455 Å^3
• 极化表面积: 70.67 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: 1.87
• LOG S: -3.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6