2-ethoxy-1-[6-hydroxy-4-(2-phenylethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 731294
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)COCC)CC(CN(CC1)CCc1ccccc1)O
• Canonical SMILES: CCOCC(=O)N1CCN(CC(C1)O)CCc1ccccc1
• InChI: InChI=1S/C17H26N2O3/c1-2-22-14-17(21)19-11-10-18(12-16(20)13-19)9-8-15-6-4-3-5-7-15/h3-7,16,20H,2,8-14H2,1H3
• InChIKey: HZGTWPLBTJEXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[6-hydroxy-4-(2-phenylethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-ethoxy-1-[6-hydroxy-4-(2-phenylethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(ethoxyacetyl)-4-(2-phenylethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.497165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4939902
• LogD (pH = 7.4): 0.24711312
• Log P: 0.8296692
• 摩尔折射率: 86.8415 cm^3
• 极化性: 33.82665 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.36
• LOG S: -2.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6