1-methyl-4-(oxan-2-ylmethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 455543
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC1OCCCC1
• Canonical SMILES: O=C1CN(CC2CCCCO2)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C16H20N2O3/c1-17-14-8-3-2-7-13(14)16(20)18(11-15(17)19)10-12-6-4-5-9-21-12/h2-3,7-8,12H,4-6,9-11H2,1H3
• InChIKey: ILOPZHFHONSZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(oxan-2-ylmethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-(oxan-2-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-(tetrahydro-2H-pyran-2-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9375014
• LogD (pH = 7.4): 0.9375014
• Log P: 0.9375014
• 摩尔折射率: 79.2053 cm^3
• 极化性: 30.184673 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.64
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2