4-[(2,3-difluoro-4-methylphenyl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 717735
• 分子式: C18H16F2N2O2
• 平均质量: 330.3286464
• 单一同位素质量: 330.1179842
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C1CN(Cc2ccc(c(c2F)F)C)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C18H16F2N2O2/c1-11-7-8-12(17(20)16(11)19)9-22-10-15(23)21(2)14-6-4-3-5-13(14)18(22)24/h3-8H,9-10H2,1-2H3
• InChIKey: POFXQJOLUSRGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-4-methylphenyl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(2,3-difluoro-4-methylphenyl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-(2,3-difluoro-4-methylbenzyl)-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.597642
• LogD (pH = 7.4): 2.5976422
• Log P: 2.5976422
• 摩尔折射率: 86.4362 cm^3
• 极化性: 31.75196 Å^3
• 极化表面积: 40.62 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: 1.64
• LOG S: -3.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2