3-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 738388
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C1(=C(OCCO1)C)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H20N2O4/c1-13-6-3-4-8-16(13)25-19-15(7-5-9-20-19)12-21-18(22)17-14(2)23-10-11-24-17/h3-9H,10-12H2,1-2H3,(H,21,22)
• InChIKey: OWDDAIXMJULQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.097109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0819814
• LogD (pH = 7.4): 2.082045
• Log P: 2.0820465
• 摩尔折射率: 95.3591 cm^3
• 极化性: 36.043736 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.46
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5