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

• ChemBase编号: 419682
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C19H28N2O3/c1-15(22)20-10-5-11-21(13-12-20)18(23)17-7-4-6-16(14-17)8-9-19(2,3)24/h4,6-7,14,24H,5,8-13H2,1-3H3
• InChIKey: NWHLDXPBTZSAGM-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}ethan-1-one
• IUPAC传统名: 1-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl}ethanone
• 别名: 4-{3-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0682435
• LogD (pH = 7.4): 1.0682437
• Log P: 1.0682437
• 摩尔折射率: 95.3454 cm^3
• 极化性: 36.283604 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.03
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4