N-ethyl-3-[(2-fluorophenyl)formamido]-N-(oxan-4-ylmethyl)propanamide

• ChemBase编号: 665878
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: c1(C(=O)NCCC(=O)N(CC2CCOCC2)CC)c(F)cccc1
• Canonical SMILES: CCN(C(=O)CCNC(=O)c1ccccc1F)CC1CCOCC1
• InChI: InChI=1S/C18H25FN2O3/c1-2-21(13-14-8-11-24-12-9-14)17(22)7-10-20-18(23)15-5-3-4-6-16(15)19/h3-6,14H,2,7-13H2,1H3,(H,20,23)
• InChIKey: CDLSQGMYOGZHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[(2-fluorophenyl)formamido]-N-(oxan-4-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-3-[(2-fluorophenyl)formamido]-N-(oxan-4-ylmethyl)propanamide
• 别名: N-{3-[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]-3-oxopropyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3242643
• LogD (pH = 7.4): 1.3242639
• Log P: 1.3242645
• 摩尔折射率: 90.6912 cm^3
• 极化性: 34.297413 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: 1.38
• LOG S: -2.83
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7