N-ethyl-N'-(2-fluoro-5-methylphenyl)-N-(oxolan-2-ylmethyl)butanediamide

• ChemBase编号: 715339
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: c1(NC(=O)CCC(=O)N(CC2OCCC2)CC)c(ccc(c1)C)F
• Canonical SMILES: CCN(C(=O)CCC(=O)Nc1cc(C)ccc1F)CC1CCCO1
• InChI: InChI=1S/C18H25FN2O3/c1-3-21(12-14-5-4-10-24-14)18(23)9-8-17(22)20-16-11-13(2)6-7-15(16)19/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,20,22)
• InChIKey: IYQVXQZXETVJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N'-(2-fluoro-5-methylphenyl)-N-(oxolan-2-ylmethyl)butanediamide
• IUPAC传统名: N-ethyl-N'-(2-fluoro-5-methylphenyl)-N-(oxolan-2-ylmethyl)succinamide
• 别名: N-ethyl-N'-(2-fluoro-5-methylphenyl)-N-(tetrahydrofuran-2-ylmethyl)succinamide

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): 2.1077485
• LogD (pH = 7.4): 2.1077373
• Log P: 2.1077487
• 摩尔折射率: 91.6908 cm^3
• 极化性: 34.42091 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7