N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 352214
• 分子式: C24H20FN3O2
• 平均质量: 401.4329032
• 单一同位素质量: 401.15395512
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCC1Oc2c(c(ccc2c2ccncc2)F)C1
• Canonical SMILES: Fc1ccc(c2c1CC(O2)CNC(=O)c1cc2c(n1C)cccc2)c1ccncc1
• InChI: InChI=1S/C24H20FN3O2/c1-28-21-5-3-2-4-16(21)12-22(28)24(29)27-14-17-13-19-20(25)7-6-18(23(19)30-17)15-8-10-26-11-9-15/h2-12,17H,13-14H2,1H3,(H,27,29)
• InChIKey: RAYFLEFYYBVTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylindole-2-carboxamide
• 别名: N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.880083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5478914
• LogD (pH = 7.4): 3.605167
• Log P: 3.6059613
• 摩尔折射率: 112.6215 cm^3
• 极化性: 44.901653 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -7.15
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4