4-[2-(benzyloxy)ethyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 818842
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)N(C)C)CC(CN(CC1)CCOCc1ccccc1)O
• Canonical SMILES: OC1CN(CCOCc2ccccc2)CCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C17H27N3O3/c1-18(2)17(22)20-9-8-19(12-16(21)13-20)10-11-23-14-15-6-4-3-5-7-15/h3-7,16,21H,8-14H2,1-2H3
• InChIKey: HTWAUZLJANIZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzyloxy)ethyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[2-(benzyloxy)ethyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide
• 别名: 4-[2-(benzyloxy)ethyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.494725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4256985
• LogD (pH = 7.4): 0.14639719
• Log P: 0.42515266
• 摩尔折射率: 90.3981 cm^3
• 极化性: 35.03964 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.41
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5