N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 460007
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: C(=O)(c1cnc(c2c3OCCc3ccc2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc2c1OCC2)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C24H22N2O4/c1-26(14-18-15-29-21-7-2-3-8-22(21)30-18)24(27)17-9-10-20(25-13-17)19-6-4-5-16-11-12-28-23(16)19/h2-10,13,18H,11-12,14-15H2,1H3
• InChIKey: SNSKDEWBUJUGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-N-methylpyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.343237
• LogD (pH = 7.4): 3.343476
• Log P: 3.3434792
• 摩尔折射率: 112.0265 cm^3
• 极化性: 44.352757 Å^3
• 极化表面积: 60.89 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: 0
• Log P: 2.31
• LOG S: -4.11
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4