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

• ChemBase编号: 409945
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: c1(C(=O)N2CCN(C3CCCCC3)CCC2)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N1CCCN(CC1)C1CCCCC1)F
• InChI: InChI=1S/C19H26F2N2O2/c1-25-16-9-8-15(20)17(18(16)21)19(24)23-11-5-10-22(12-13-23)14-6-3-2-4-7-14/h8-9,14H,2-7,10-13H2,1H3
• InChIKey: HYUNWFFDHQZZRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04463418
• LogD (pH = 7.4): 1.7338645
• Log P: 3.1053207
• 摩尔折射率: 93.7555 cm^3
• 极化性: 35.384987 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3