1-(2,3-difluoro-4-methoxybenzoyl)-4-phenyl-1,4-diazepane

• ChemBase编号: 437649
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: c1(C(=O)N2CCN(c3ccccc3)CCC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H20F2N2O2/c1-25-16-9-8-15(17(20)18(16)21)19(24)23-11-5-10-22(12-13-23)14-6-3-2-4-7-14/h2-4,6-9H,5,10-13H2,1H3
• InChIKey: NAQAVOAEXIYYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-4-methoxybenzoyl)-4-phenyl-1,4-diazepane
• IUPAC传统名: 1-(2,3-difluoro-4-methoxybenzoyl)-4-phenyl-1,4-diazepane
• 别名: 1-(2,3-difluoro-4-methoxybenzoyl)-4-phenyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1137617
• LogD (pH = 7.4): 3.196014
• Log P: 3.1971703
• 摩尔折射率: 93.2398 cm^3
• 极化性: 34.265354 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3