3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-[(4-chlorophenyl)methyl]propanamide

• ChemBase编号: 620650
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: N1(C(=O)C)CC(CN(CCC(=O)NCc2ccc(Cl)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)CCC(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-13(22)21-9-8-20(11-16(23)12-21)7-6-17(24)19-10-14-2-4-15(18)5-3-14/h2-5,16,23H,6-12H2,1H3,(H,19,24)
• InChIKey: SPIUOBBQWOLVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-[(4-chlorophenyl)methyl]propanamide
• IUPAC传统名: 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-[(4-chlorophenyl)methyl]propanamide
• 别名: 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(4-chlorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.3507395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3065727
• LogD (pH = 7.4): -0.5514733
• Log P: 0.09409573
• 摩尔折射率: 93.1922 cm^3
• 极化性: 36.31908 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.46
• LOG S: -2.17
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5