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

• ChemBase编号: 836264
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O4/c1-20(2,25)9-8-16-6-4-7-17(14-16)19(24)22-11-5-10-21(12-13-22)18(23)15-26-3/h4,6-7,14,25H,5,8-13,15H2,1-3H3
• InChIKey: CDPUJBUWJHVIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 4-(3-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.894122
• LogD (pH = 7.4): 0.8941221
• Log P: 0.8941221
• 摩尔折射率: 101.7988 cm^3
• 极化性: 38.829723 Å^3
• 极化表面积: 70.08 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: 0.32
• LOG S: -3.43
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6