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

• ChemBase编号: 608028
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C21H19N3O4/c1-14-8-9-16(12-23-14)27-21-15(5-4-10-22-21)11-24-20(25)19-13-26-17-6-2-3-7-18(17)28-19/h2-10,12,19H,11,13H2,1H3,(H,24,25)
• InChIKey: HTDDJXLHYCESPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.554938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9713095
• LogD (pH = 7.4): 2.1062417
• Log P: 2.1082945
• 摩尔折射率: 101.0088 cm^3
• 极化性: 39.430565 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.15
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5