2-(4-methyl-1,4-diazepan-1-yl)-1-(4-phenylazepan-1-yl)ethan-1-one

• ChemBase编号: 418505
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-21-11-6-12-22(16-15-21)17-20(24)23-13-5-9-19(10-14-23)18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3
• InChIKey: PHTXVSQFEYMHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-1-(4-phenylazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-1-(4-phenylazepan-1-yl)ethanone
• 别名: 1-methyl-4-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0854493
• LogD (pH = 7.4): 0.6551674
• Log P: 1.9313995
• 摩尔折射率: 99.9904 cm^3
• 极化性: 38.932068 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.68
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3