N-[1-(2,5-difluorophenyl)cyclopropyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 470012
• 分子式: C17H22F2N2O
• 平均质量: 308.3661864
• 单一同位素质量: 308.17001977
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C2N(C)CCCCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)C1CCCCCN1C)F
• InChI: InChI=1S/C17H22F2N2O/c1-21-10-4-2-3-5-15(21)16(22)20-17(8-9-17)13-11-12(18)6-7-14(13)19/h6-7,11,15H,2-5,8-10H2,1H3,(H,20,22)
• InChIKey: AFPHZMNBSZKMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-methylazepane-2-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-methylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.026217
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5573089
• LogD (pH = 7.4): 2.3171773
• Log P: 2.9909875
• 摩尔折射率: 81.4261 cm^3
• 极化性: 31.210768 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.22
• LOG S: -4.2
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3