N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 344320
• 分子式: C25H23FN4O3
• 平均质量: 446.4735232
• 单一同位素质量: 446.17541884
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)CCc1c[nH]c2c1cccc2)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H23FN4O3/c1-32-24-9-7-22(29-30-24)20-12-17(26)10-16-11-18(33-25(16)20)14-28-23(31)8-6-15-13-27-21-5-3-2-4-19(15)21/h2-5,7,9-10,12-13,18,27H,6,8,11,14H2,1H3,(H,28,31)
• InChIKey: PAHHOKKZLXQXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide
• 别名: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.695779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7298834
• LogD (pH = 7.4): 3.7298849
• Log P: 3.7298849
• 摩尔折射率: 122.7677 cm^3
• 极化性: 48.666515 Å^3
• 极化表面积: 89.13 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: 2
• Log P: 3.5
• LOG S: -6.55
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6