1-(2,3-difluoro-6-methoxybenzoyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 839163
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCCN(CC1)c1ccccc1C)F)F
• InChI: InChI=1S/C20H22F2N2O2/c1-14-6-3-4-7-16(14)23-10-5-11-24(13-12-23)20(25)18-17(26-2)9-8-15(21)19(18)22/h3-4,6-9H,5,10-13H2,1-2H3
• InChIKey: MKZPEKVBEWMPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5838978
• LogD (pH = 7.4): 3.708743
• Log P: 3.7105918
• 摩尔折射率: 98.281 cm^3
• 极化性: 36.023903 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: 2.74
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3