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

• ChemBase编号: 441813
• 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(CC2OCCCC2)CC)c(F)cccc1
• Canonical SMILES: CCN(C(=O)CCNC(=O)c1ccccc1F)CC1CCCCO1
• InChI: InChI=1S/C18H25FN2O3/c1-2-21(13-14-7-5-6-12-24-14)17(22)10-11-20-18(23)15-8-3-4-9-16(15)19/h3-4,8-9,14H,2,5-7,10-13H2,1H3,(H,20,23)
• InChIKey: WVAJCRSMPSZKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[(2-fluorophenyl)formamido]-N-(oxan-2-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-3-[(2-fluorophenyl)formamido]-N-(oxan-2-ylmethyl)propanamide
• 别名: N-{3-[ethyl(tetrahydro-2H-pyran-2-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): 1.7656353
• LogD (pH = 7.4): 1.7656348
• Log P: 1.7656354
• 摩尔折射率: 90.2534 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: 2.52
• LOG S: -3.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7