3-[(4-fluorophenyl)formamido]-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propanamide

• ChemBase编号: 352558
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: O1c2c(CC1C)cc(CNC(=O)CCNC(=O)c1ccc(cc1)F)cc2
• Canonical SMILES: O=C(NCc1ccc2c(c1)CC(O2)C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c1-13-10-16-11-14(2-7-18(16)26-13)12-23-19(24)8-9-22-20(25)15-3-5-17(21)6-4-15/h2-7,11,13H,8-10,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: VHZFUKLQXIPHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propanamide
• 别名: 4-fluoro-N-(3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.369614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3452587
• LogD (pH = 7.4): 2.345259
• Log P: 2.345259
• 摩尔折射率: 96.5566 cm^3
• 极化性: 36.40558 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.44
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6