N-[4-(3-methoxyphenyl)phenyl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 371083
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O4/c1-27-14-12-21(25)24-13-4-7-20(24)22(26)23-18-10-8-16(9-11-18)17-5-3-6-19(15-17)28-2/h3,5-6,8-11,15,20H,4,7,12-14H2,1-2H3,(H,23,26)
• InChIKey: HIYKEQYZBXQKAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.499548
• LogD (pH = 7.4): 2.4995475
• Log P: 2.499548
• 摩尔折射率: 108.6597 cm^3
• 极化性: 42.72973 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.21
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5