N'-cyclooctyl-N-(2-hydroxy-2-phenylethyl)butanediamide

• ChemBase编号: 477590
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(NC1CCCCCCC1)CCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNC(=O)CCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C20H30N2O3/c23-18(16-9-5-4-6-10-16)15-21-19(24)13-14-20(25)22-17-11-7-2-1-3-8-12-17/h4-6,9-10,17-18,23H,1-3,7-8,11-15H2,(H,21,24)(H,22,25)
• InChIKey: RMENIQWLHDNECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclooctyl-N-(2-hydroxy-2-phenylethyl)butanediamide
• IUPAC传统名: N'-cyclooctyl-N-(2-hydroxy-2-phenylethyl)succinamide
• 别名: N-cyclooctyl-N'-(2-hydroxy-2-phenylethyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.082415
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2175298
• LogD (pH = 7.4): 2.2175298
• Log P: 2.21753
• 摩尔折射率: 97.7661 cm^3
• 极化性: 38.412727 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.25
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7