3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 569794
• 分子式: C18H25FN2O4
• 平均质量: 352.4005032
• 单一同位素质量: 352.17983551
• SMILES: c1(C(=O)NCCC(=O)N(CC2OCCC2)CCOC)c(F)cccc1
• Canonical SMILES: COCCN(C(=O)CCNC(=O)c1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C18H25FN2O4/c1-24-12-10-21(13-14-5-4-11-25-14)17(22)8-9-20-18(23)15-6-2-3-7-16(15)19/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,20,23)
• InChIKey: XAXKDSPIFZPDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 2-fluoro-N-{3-[(2-methoxyethyl)(tetrahydrofuran-2-ylmethyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9172831
• LogD (pH = 7.4): 0.91728264
• Log P: 0.9172832
• 摩尔折射率: 91.9473 cm^3
• 极化性: 35.029903 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.46
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9