1-(2,3-difluoro-6-methoxybenzoyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 326618
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: c1(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCCN(CC1)Cc1ccccc1F)F)F
• InChI: InChI=1S/C20H21F3N2O2/c1-27-17-8-7-16(22)19(23)18(17)20(26)25-10-4-9-24(11-12-25)13-14-5-2-3-6-15(14)21/h2-3,5-8H,4,9-13H2,1H3
• InChIKey: RWQVRNUBSCHPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• 别名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(2-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8765775
• LogD (pH = 7.4): 3.080483
• Log P: 3.1732252
• 摩尔折射率: 97.5703 cm^3
• 极化性: 36.207737 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4