N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 770262
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H20N2O4/c1-11-9-12(2)20-18(22)16(11)17(21)19-8-7-13-10-23-14-5-3-4-6-15(14)24-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: ZBHZCFKKIQNEER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9008513
• LogD (pH = 7.4): 0.90076345
• Log P: 0.9008526
• 摩尔折射率: 90.5216 cm^3
• 极化性: 34.276657 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.74
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4