4-methyl-1-(4-phenylbenzoyl)-1,4-diazepan-5-one

• ChemBase编号: 527600
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C(=O)(N1CCC(=O)N(CC1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN1CCN(CCC1=O)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-20-13-14-21(12-11-18(20)22)19(23)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3
• InChIKey: MRYCXHGLAXVJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(4-phenylbenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-(4-phenylbenzoyl)-1,4-diazepan-5-one
• 别名: 1-(4-biphenylylcarbonyl)-4-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.102344
• LogD (pH = 7.4): 2.1023443
• Log P: 2.1023443
• 摩尔折射率: 90.4966 cm^3
• 极化性: 35.651142 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2