4-benzyl-3-ethyl-1-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 709133
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)CCN(CC1CC)CCOCCO)Cc1ccccc1
• Canonical SMILES: OCCOCCN1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C18H28N2O3/c1-2-17-15-19(10-12-23-13-11-21)9-8-18(22)20(17)14-16-6-4-3-5-7-16/h3-7,17,21H,2,8-15H2,1H3
• InChIKey: LCSSXLQCMDPZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1812822
• LogD (pH = 7.4): 0.58448666
• Log P: 1.3005431
• 摩尔折射率: 91.3099 cm^3
• 极化性: 35.741257 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.37
• LOG S: -2.71
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8