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

• ChemBase编号: 688140
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H22N2O4/c1-15-5-7-20(25-13-15)19-4-2-3-16-11-18(30-23(16)19)14-26-24(27)17-6-8-21-22(12-17)29-10-9-28-21/h2-8,12-13,18H,9-11,14H2,1H3,(H,26,27)
• InChIKey: PWSBCOLONLUWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6645355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6177227
• LogD (pH = 7.4): 3.6330256
• Log P: 3.6332245
• 摩尔折射率: 112.171 cm^3
• 极化性: 44.34654 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -6.05
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4