5-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 545896
• 分子式: C16H15ClN2O4
• 平均质量: 334.7543
• 单一同位素质量: 334.07203465
• SMILES: c1(C(=O)N(CC2Oc3c(OC2)cccc3)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)c(c1)Cl)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H15ClN2O4/c1-19(16(21)10-6-12(17)15(20)18-7-10)8-11-9-22-13-4-2-3-5-14(13)23-11/h2-7,11H,8-9H2,1H3,(H,18,20)
• InChIKey: PGJXMTVJYPXYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.242731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1276611
• LogD (pH = 7.4): 1.1222484
• Log P: 1.1277314
• 摩尔折射率: 85.168 cm^3
• 极化性: 32.49689 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.04
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3