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

• ChemBase编号: 319038
• 分子式: C23H20N2O4
• 平均质量: 388.4159
• 单一同位素质量: 388.14230713
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C23H20N2O4/c26-23(17-4-5-20-21(13-17)28-11-10-27-20)25-14-18-12-16-2-1-3-19(22(16)29-18)15-6-8-24-9-7-15/h1-9,13,18H,10-12,14H2,(H,25,26)
• InChIKey: RNSCOICXIBECEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{[7-(4-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): 2.6815264
• LogD (pH = 7.4): 2.7332416
• Log P: 2.7339528
• 摩尔折射率: 107.5018 cm^3
• 极化性: 42.578285 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: 3.54
• LOG S: -5.68
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4