1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one

• ChemBase编号: 447517
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: C1(=O)N(CCN(Cc2c(ccc(c2)C)C)CC1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(=O)N(CC1)C)C
• InChI: InChI=1S/C15H22N2O/c1-12-4-5-13(2)14(10-12)11-17-7-6-15(18)16(3)8-9-17/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: KDNOTNKWSLZQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one
• 别名: 1-(2,5-dimethylbenzyl)-4-methyl-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• LOG S: -0.34
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 2.93

JChem

• 摩尔折射率: 75.1137 cm^3
• 极化性: 28.758978 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0557662
• LogD (pH = 7.4): 0.5551797
• Log P: 2.125366