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

• ChemBase编号: 582273
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(CN1CCN(Cc2ccc(CCC(O)(C)C)cc2)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)CN1CCCN(CC1)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H35N3O2/c1-21(2,26)11-10-18-6-8-19(9-7-18)16-23-12-5-13-24(15-14-23)17-20(25)22(3)4/h6-9,26H,5,10-17H2,1-4H3
• InChIKey: RQZPVMOECGPNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• 别名: 2-{4-[4-(3-hydroxy-3-methylbutyl)benzyl]-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): -1.4317908
• LogD (pH = 7.4): 0.30983374
• Log P: 1.6031466
• 摩尔折射率: 108.4453 cm^3
• 极化性: 42.029495 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 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: -3.01
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7