N1-[4-(3-methoxyphenyl)phenyl]-N2-methylpyrrolidine-1,2-dicarboxamide

• ChemBase编号: 648217
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1C(C(=O)NC)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: CNC(=O)C1CCCN1C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C20H23N3O3/c1-21-19(24)18-7-4-12-23(18)20(25)22-16-10-8-14(9-11-16)15-5-3-6-17(13-15)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: KWRPYBWXBMHVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-[4-(3-methoxyphenyl)phenyl]-N2-methylpyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N1-[4-(3-methoxyphenyl)phenyl]-N2-methylpyrrolidine-1,2-dicarboxamide
• 别名: N~1~-(3'-methoxybiphenyl-4-yl)-N~2~-methylpyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.287494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3267875
• LogD (pH = 7.4): 2.3267868
• Log P: 2.3267875
• 摩尔折射率: 101.0803 cm^3
• 极化性: 39.490128 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.04
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4