1-cyclobutanecarbonyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 519008
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)CCN(C(=O)C2CCC2)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CCC1=O)C(=O)C1CCC1
• InChI: InChI=1S/C18H24N2O2/c1-14-4-2-5-15(12-14)13-20-11-10-19(9-8-17(20)21)18(22)16-6-3-7-16/h2,4-5,12,16H,3,6-11,13H2,1H3
• InChIKey: VHYNKMZNWWOFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(cyclobutylcarbonyl)-4-(3-methylbenzyl)-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): 2.0632036
• LogD (pH = 7.4): 2.0632038
• Log P: 2.0632038
• 摩尔折射率: 86.3439 cm^3
• 极化性: 33.30493 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.8
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3