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

• ChemBase编号: 475173
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: C(=O)(c1cnc(c2cocc2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccoc1)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H18N2O4/c1-22(11-16-13-25-18-4-2-3-5-19(18)26-16)20(23)14-6-7-17(21-10-14)15-8-9-24-12-15/h2-10,12,16H,11,13H2,1H3
• InChIKey: XZNHVMVBCOIVMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6011739
• LogD (pH = 7.4): 2.6015034
• Log P: 2.6015074
• 摩尔折射率: 94.7671 cm^3
• 极化性: 37.668648 Å^3
• 极化表面积: 64.8 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: 1.8
• LOG S: -3.29
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4