(2E)-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-4-yl)prop-2-enamide

• ChemBase编号: 371720
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)/C=C/c1ccncc1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)/C=C/c1ccncc1
• InChI: InChI=1S/C23H22N4O3/c1-15-11-17-13-18(14-25-21(28)5-3-16-7-9-24-10-8-16)30-23(17)19(12-15)20-4-6-22(29-2)27-26-20/h3-12,18H,13-14H2,1-2H3,(H,25,28)/b5-3+
• InChIKey: MVXZSBABTKWAIQ-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-4-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-4-yl)prop-2-enamide
• 别名: (2E)-N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-pyridinyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.993373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7344358
• LogD (pH = 7.4): 2.8627064
• Log P: 2.8646934
• 摩尔折射率: 115.4424 cm^3
• 极化性: 44.51379 Å^3
• 极化表面积: 86.23 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: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -6.12
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 5