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

• ChemBase编号: 842051
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c[nH]c(=O)cc1)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-20(2)15-21(11-13-26-20,17-6-4-3-5-7-17)10-12-22-19(25)16-8-9-18(24)23-14-16/h3-9,14H,10-13,15H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: BWQRVIOJFKHPHC-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-3-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.78805
• LogD (pH = 7.4): 1.7878044
• Log P: 1.7880538
• 摩尔折射率: 102.362 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