4-cyclopentyl-N-(2-fluoro-5-methylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 708164
• 分子式: C18H26FN3O
• 平均质量: 319.4169432
• 单一同位素质量: 319.20599069
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)Nc1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCCN(CC1)C1CCCC1)F
• InChI: InChI=1S/C18H26FN3O/c1-14-7-8-16(19)17(13-14)20-18(23)22-10-4-9-21(11-12-22)15-5-2-3-6-15/h7-8,13,15H,2-6,9-12H2,1H3,(H,20,23)
• InChIKey: NRURVCPMVIVMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-(2-fluoro-5-methylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-(2-fluoro-5-methylphenyl)-1,4-diazepane-1-carboxamide
• 别名: 4-cyclopentyl-N-(2-fluoro-5-methylphenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.061816715
• LogD (pH = 7.4): 1.6729611
• Log P: 3.2426672
• 摩尔折射率: 91.9774 cm^3
• 极化性: 34.408554 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.423449

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.18
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2