N'-(2-fluoro-5-methylphenyl)-N-[(3R)-oxolan-3-yl]butanediamide

• ChemBase编号: 599118
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: c1(NC(=O)CCC(=O)N[C@@H]2CCOC2)c(ccc(c1)C)F
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCC(=O)N[C@H]1COCC1
• InChI: InChI=1S/C15H19FN2O3/c1-10-2-3-12(16)13(8-10)18-15(20)5-4-14(19)17-11-6-7-21-9-11/h2-3,8,11H,4-7,9H2,1H3,(H,17,19)(H,18,20)/t11-/m1/s1
• InChIKey: RVVMFTSHBHKSBD-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-[(3R)-oxolan-3-yl]butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-[(3R)-oxolan-3-yl]succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-[(3R)-tetrahydrofuran-3-yl]succinamide

理论计算性质

JChem

• Acid pKa: 11.957854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0099019
• LogD (pH = 7.4): 1.0098907
• Log P: 1.0099021
• 摩尔折射率: 77.4009 cm^3
• 极化性: 28.931477 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.21
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5