N-cyclopentyl-N'-(1,2,3,4-tetrahydronaphthalen-1-yl)butanediamide

• ChemBase编号: 826375
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N(C1c2c(CCC1)cccc2)C(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H26N2O2/c22-18(20-15-8-2-3-9-15)12-13-19(23)21-17-11-5-7-14-6-1-4-10-16(14)17/h1,4,6,10,15,17H,2-3,5,7-9,11-13H2,(H,20,22)(H,21,23)
• InChIKey: OYMOZAOUORJRCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-(1,2,3,4-tetrahydronaphthalen-1-yl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-(1,2,3,4-tetrahydronaphthalen-1-yl)succinamide
• 别名: N-cyclopentyl-N'-(1,2,3,4-tetrahydronaphthalen-1-yl)succinamide

理论计算性质

JChem

• Acid pKa: 15.447705
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5029516
• LogD (pH = 7.4): 2.5029519
• Log P: 2.5029519
• 摩尔折射率: 90.1824 cm^3
• 极化性: 35.14516 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.98
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5