N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 351926
• 分子式: C26H23N3O3
• 平均质量: 425.47912
• 单一同位素质量: 425.17394161
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)c1c2c(ccc1)cccc2)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H23N3O3/c1-16-12-18-14-19(32-25(18)22(13-16)23-10-11-24(31-2)29-28-23)15-27-26(30)21-9-5-7-17-6-3-4-8-20(17)21/h3-13,19H,14-15H2,1-2H3,(H,27,30)
• InChIKey: QMTOCHMGMRWPGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.371088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.566583
• LogD (pH = 7.4): 4.566585
• Log P: 4.566585
• 摩尔折射率: 124.3038 cm^3
• 极化性: 49.227455 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.54
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4