N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 825922
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: c1(scc2c1CCCC2)C(=O)NCC1Oc2c(cc(c3nnc(cc3)OC)cc2)C1
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C23H23N3O3S/c1-28-21-9-7-19(25-26-21)14-6-8-20-16(10-14)11-17(29-20)12-24-23(27)22-18-5-3-2-4-15(18)13-30-22/h6-10,13,17H,2-5,11-12H2,1H3,(H,24,27)
• InChIKey: GDPDILFRGQQHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.862693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.42881
• LogD (pH = 7.4): 4.4288225
• Log P: 4.4288225
• 摩尔折射率: 117.1845 cm^3
• 极化性: 45.04834 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: 4.36
• LOG S: -7.07
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4