N-cyclopentyl-N'-[2-(3-hydroxy-4-methoxyphenyl)ethyl]butanediamide

• ChemBase编号: 387301
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(NC1CCCC1)CCC(=O)NCCc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CCNC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H26N2O4/c1-24-16-7-6-13(12-15(16)21)10-11-19-17(22)8-9-18(23)20-14-4-2-3-5-14/h6-7,12,14,21H,2-5,8-11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: KZLBSZHEHPRHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[2-(3-hydroxy-4-methoxyphenyl)ethyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[2-(3-hydroxy-4-methoxyphenyl)ethyl]succinamide
• 别名: N-cyclopentyl-N'-[2-(3-hydroxy-4-methoxyphenyl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 9.900687
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3415663
• LogD (pH = 7.4): 1.3402236
• Log P: 1.3415835
• 摩尔折射率: 91.1997 cm^3
• 极化性: 35.415585 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.76
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8