N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide

• ChemBase编号: 342355
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)CCc1cc(OC)ccc1)F
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C23H22FN3O3/c1-29-19-4-2-3-15(7-19)5-6-22(28)27-13-20-9-16-8-18(24)10-21(23(16)30-20)17-11-25-14-26-12-17/h2-4,7-8,10-12,14,20H,5-6,9,13H2,1H3,(H,27,28)
• InChIKey: WFTYBTUQYVDNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide
• 别名: N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.622054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.924731
• LogD (pH = 7.4): 2.9247468
• Log P: 2.924747
• 摩尔折射率: 110.6976 cm^3
• 极化性: 43.458763 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.35
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6