N-[2-(azepan-1-yl)ethyl]-3-[(2-fluorophenyl)formamido]-N-methylpropanamide

• ChemBase编号: 608126
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: c1(C(=O)NCCC(=O)N(CCN2CCCCCC2)C)c(F)cccc1
• Canonical SMILES: O=C(N(CCN1CCCCCC1)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H28FN3O2/c1-22(14-15-23-12-6-2-3-7-13-23)18(24)10-11-21-19(25)16-8-4-5-9-17(16)20/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H,21,25)
• InChIKey: XBRNQLRCVYYHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-3-[(2-fluorophenyl)formamido]-N-methylpropanamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-3-[(2-fluorophenyl)formamido]-N-methylpropanamide
• 别名: N-{3-[(2-azepan-1-ylethyl)(methyl)amino]-3-oxopropyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.25995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.362784
• LogD (pH = 7.4): 0.20993783
• Log P: 1.859249
• 摩尔折射率: 97.4112 cm^3
• 极化性: 36.938988 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7