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

• ChemBase编号: 349951
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: [nH]1c(C(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)cccc1=O
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-20(2)15-21(12-14-26-20,16-7-4-3-5-8-16)11-13-22-19(25)17-9-6-10-18(24)23-17/h3-10H,11-15H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: ZVISCMCLPPJGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.576437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9805936
• LogD (pH = 7.4): 1.9780726
• Log P: 1.9806265
• 摩尔折射率: 103.6681 cm^3
• 极化性: 39.118362 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.13
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5