N-cyclopentyl-N'-[(2-phenylphenyl)methyl]butanediamide

• ChemBase编号: 447470
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(NC1CCCC1)CCC(=O)NCc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(NCc1ccccc1c1ccccc1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C22H26N2O2/c25-21(14-15-22(26)24-19-11-5-6-12-19)23-16-18-10-4-7-13-20(18)17-8-2-1-3-9-17/h1-4,7-10,13,19H,5-6,11-12,14-16H2,(H,23,25)(H,24,26)
• InChIKey: GQJWAHPFDPOWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(2-phenylphenyl)methyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(2-phenylphenyl)methyl]succinamide
• 别名: N-(biphenyl-2-ylmethyl)-N'-cyclopentylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.534642
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.161384
• LogD (pH = 7.4): 3.1613843
• Log P: 3.1613843
• 摩尔折射率: 103.1368 cm^3
• 极化性: 41.40945 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.53
• LOG S: -4.77
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7