2-{4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 584994
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N1CCN(CC(=O)N(C)C)CCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)CN1CCCN(CC1)C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-21(2,27)11-10-17-6-8-18(9-7-17)20(26)24-13-5-12-23(14-15-24)16-19(25)22(3)4/h6-9,27H,5,10-16H2,1-4H3
• InChIKey: JBHFDTVPJRCHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• 别名: 2-{4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2725001
• LogD (pH = 7.4): 0.8793571
• Log P: 0.9597422
• 摩尔折射率: 108.7744 cm^3
• 极化性: 41.490974 Å^3
• 极化表面积: 64.09 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: 0.43
• LOG S: -2.31
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6