1-methyl-4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 662042
• 分子式: C18H14F4N2O3
• 平均质量: 382.3089728
• 单一同位素质量: 382.0940552
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1C(=O)c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C18H14F4N2O3/c1-23-11-6-4-3-5-9(11)18(26)24(8-12(23)25)7-10-13(19)15(21)17(27-2)16(22)14(10)20/h3-6H,7-8H2,1-2H3
• InChIKey: BAXSCJFFJRJMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-(2,3,5,6-tetrafluoro-4-methoxybenzyl)-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): 2.2119532
• LogD (pH = 7.4): 2.2119534
• Log P: 2.2119534
• 摩尔折射率: 88.291 cm^3
• 极化性: 32.171608 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.12
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3