N'-(2-fluoro-5-methylphenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}butanediamide

• ChemBase编号: 353112
• 分子式: C18H25FN2O4
• 平均质量: 352.4005032
• 单一同位素质量: 352.17983551
• SMILES: c1(NC(=O)CCC(=O)NCC2(CO)CCOCC2)c(ccc(c1)C)F
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C18H25FN2O4/c1-13-2-3-14(19)15(10-13)21-17(24)5-4-16(23)20-11-18(12-22)6-8-25-9-7-18/h2-3,10,22H,4-9,11-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: QPGMLHSRKOYGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}succinamide

理论计算性质

JChem

• Acid pKa: 11.957949
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.62769204
• LogD (pH = 7.4): 0.62768084
• Log P: 0.6276922
• 摩尔折射率: 93.2571 cm^3
• 极化性: 35.08287 Å^3
• 极化表面积: 87.66 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: 4
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.14
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7