1-(2,2-dimethylpropyl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 541872
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCN(CC(C)(C)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)CC(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,3)14-19-9-8-17(21)20(11-10-19)13-15-6-5-7-16(12-15)22-4/h5-7,12H,8-11,13-14H2,1-4H3
• InChIKey: VJLUIUDXUSXEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2,2-dimethylpropyl)-4-(3-methoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.31009609
• LogD (pH = 7.4): 1.4415864
• Log P: 2.563156
• 摩尔折射率: 89.6368 cm^3
• 极化性: 35.108856 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -0.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4