N'-(2-fluoro-5-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]butanediamide

• ChemBase编号: 452319
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: c1(NC(=O)CCC(=O)NCCN2CCOCC2)c(ccc(c1)C)F
• Canonical SMILES: O=C(NCCN1CCOCC1)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H24FN3O3/c1-13-2-3-14(18)15(12-13)20-17(23)5-4-16(22)19-6-7-21-8-10-24-11-9-21/h2-3,12H,4-11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: XWQGDARRNAHHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-(2-morpholin-4-ylethyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.958303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1137306
• LogD (pH = 7.4): 0.88102746
• Log P: 0.9088198
• 摩尔折射率: 90.8844 cm^3
• 极化性: 34.11897 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.39
• LOG S: -2.85
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7