3-[(4-fluorophenyl)formamido]-N-[(1-hydroxycyclohexyl)methyl]propanamide

• ChemBase编号: 600712
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(NCC1(O)CCCCC1)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O3/c18-14-6-4-13(5-7-14)16(22)19-11-8-15(21)20-12-17(23)9-2-1-3-10-17/h4-7,23H,1-3,8-12H2,(H,19,22)(H,20,21)
• InChIKey: PGSSGNKPPAEMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[(1-hydroxycyclohexyl)methyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[(1-hydroxycyclohexyl)methyl]propanamide
• 别名: 4-fluoro-N-(3-{[(1-hydroxycyclohexyl)methyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.137032
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3549306
• LogD (pH = 7.4): 1.3549308
• Log P: 1.3549309
• 摩尔折射率: 84.9485 cm^3
• 极化性: 32.394993 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.52
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6