N-(2-fluoro-5-methylphenyl)-4-[3-(2-methylpropyl)morpholin-4-yl]-4-oxobutanamide

• ChemBase编号: 552903
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CCC(=O)Nc2c(ccc(c2)C)F)C(CC(C)C)COCC1
• Canonical SMILES: CC(CC1COCCN1C(=O)CCC(=O)Nc1cc(C)ccc1F)C
• InChI: InChI=1S/C19H27FN2O3/c1-13(2)10-15-12-25-9-8-22(15)19(24)7-6-18(23)21-17-11-14(3)4-5-16(17)20/h4-5,11,13,15H,6-10,12H2,1-3H3,(H,21,23)
• InChIKey: UFOXYSXPJYFKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-4-[3-(2-methylpropyl)morpholin-4-yl]-4-oxobutanamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-4-[3-(2-methylpropyl)morpholin-4-yl]-4-oxobutanamide
• 别名: N-(2-fluoro-5-methylphenyl)-4-(3-isobutylmorpholin-4-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 11.958689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7845364
• LogD (pH = 7.4): 2.7845252
• Log P: 2.7845366
• 摩尔折射率: 95.8544 cm^3
• 极化性: 36.253654 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.26
• LOG S: -4.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6