1-(2-methyloxane-2-carbonyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 379448
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)C1(OCCCC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H28N2O2/c1-16-8-3-4-9-17(16)20-11-7-12-21(14-13-20)18(22)19(2)10-5-6-15-23-19/h3-4,8-9H,5-7,10-15H2,1-2H3
• InChIKey: JXEHIPMJBAXSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxane-2-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(2-methyloxane-2-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9227552
• LogD (pH = 7.4): 3.0477996
• Log P: 3.0496514
• 摩尔折射率: 93.7685 cm^3
• 极化性: 35.773933 Å^3
• 极化表面积: 32.78 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: 2.62
• LOG S: -3.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2