2-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 443718
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CC(CN(CC(=O)NCCc2ccccc2)CC1)O)C1CCCC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCCC1)CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c24-19-14-22(12-13-23(15-19)18-8-4-5-9-18)16-20(25)21-11-10-17-6-2-1-3-7-17/h1-3,6-7,18-19,24H,4-5,8-16H2,(H,21,25)
• InChIKey: WCQZBBFNYUHJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)-N-(2-phenylethyl)acetamide
• 别名: 2-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.494567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6033647
• LogD (pH = 7.4): -0.07513378
• Log P: 1.669507
• 摩尔折射率: 100.585 cm^3
• 极化性: 39.535336 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.05
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6