1-(5-chloro-2-fluorobenzoyl)-4-cyclohexyl-1,4-diazepane

• ChemBase编号: 768244
• 分子式: C18H24ClFN2O
• 平均质量: 338.8473632
• 单一同位素质量: 338.1561193
• SMILES: c1(C(=O)N2CCN(C3CCCCC3)CCC2)c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCCN(CC1)C1CCCCC1)F
• InChI: InChI=1S/C18H24ClFN2O/c19-14-7-8-17(20)16(13-14)18(23)22-10-4-9-21(11-12-22)15-5-2-1-3-6-15/h7-8,13,15H,1-6,9-12H2
• InChIKey: RTDFDWIUZHJWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-fluorobenzoyl)-4-cyclohexyl-1,4-diazepane
• IUPAC传统名: 1-(5-chloro-2-fluorobenzoyl)-4-cyclohexyl-1,4-diazepane
• 别名: 1-(5-chloro-2-fluorobenzoyl)-4-cyclohexyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.59053403
• LogD (pH = 7.4): 2.237361
• Log P: 3.7243347
• 摩尔折射率: 91.8807 cm^3
• 极化性: 35.028843 Å^3
• 极化表面积: 23.55 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: 3.16
• LOG S: -4.37
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2