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

• ChemBase编号: 725343
• 分子式: C17H14ClFN2O2
• 平均质量: 332.7566632
• 单一同位素质量: 332.0727836
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)CN1CC(=O)N(c2c(C1=O)cccc2)C)F
• InChI: InChI=1S/C17H14ClFN2O2/c1-20-15-5-3-2-4-13(15)17(23)21(10-16(20)22)9-11-8-12(18)6-7-14(11)19/h2-8H,9-10H2,1H3
• InChIKey: ARTXTEBHGRSAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-(5-chloro-2-fluorobenzyl)-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): 2.5455635
• LogD (pH = 7.4): 2.5455635
• Log P: 2.5455635
• 摩尔折射率: 85.9834 cm^3
• 极化性: 32.174614 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: 1.76
• LOG S: -3.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2