N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 728580
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C16H16N2O4/c1-10-7-11(2)18(15(19)8-10)17-16(20)14-9-21-12-5-3-4-6-13(12)22-14/h3-8,14H,9H2,1-2H3,(H,17,20)
• InChIKey: JQIVKEWZQPHWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.272457
• LogD (pH = 7.4): 1.2683169
• Log P: 1.2725102
• 摩尔折射率: 81.2139 cm^3
• 极化性: 30.605804 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.57
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2