3-[(4-fluorophenyl)formamido]-N-methyl-N-[3-(oxolan-2-yl)propyl]propanamide

• ChemBase编号: 731253
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C(=O)(N(CCCC1OCCC1)C)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C18H25FN2O3/c1-21(12-2-4-16-5-3-13-24-16)17(22)10-11-20-18(23)14-6-8-15(19)9-7-14/h6-9,16H,2-5,10-13H2,1H3,(H,20,23)
• InChIKey: DUMVUZRTFUHNJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-methyl-N-[3-(oxolan-2-yl)propyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-methyl-N-[3-(oxolan-2-yl)propyl]propanamide
• 别名: 4-fluoro-N-(3-{methyl[3-(tetrahydrofuran-2-yl)propyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5415808
• LogD (pH = 7.4): 1.541581
• Log P: 1.5415812
• 摩尔折射率: 90.4138 cm^3
• 极化性: 34.295296 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8