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

• ChemBase编号: 700528
• 分子式: C23H21N3O5
• 平均质量: 419.42994
• 单一同位素质量: 419.14812079
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCC1Oc2c(cc(c3nnc(cc3)OC)cc2)C1
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C23H21N3O5/c1-28-22-9-7-17(25-26-22)14-6-8-18-15(10-14)11-16(30-18)12-24-23(27)21-13-29-19-4-2-3-5-20(19)31-21/h2-10,16,21H,11-13H2,1H3,(H,24,27)
• InChIKey: BPIWQGNDLKGFBV-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}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.693651
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6091638
• LogD (pH = 7.4): 2.6091738
• Log P: 2.6091762
• 摩尔折射率: 112.3435 cm^3
• 极化性: 44.440388 Å^3
• 极化表面积: 91.8 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: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.88
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 4