N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 522631
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H20N2O3/c1-11-9-12(2)20-18(22)16(11)17(21)19-10-15-14-6-4-3-5-13(14)7-8-23-15/h3-6,9,15H,7-8,10H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: DUFIJPRQPVPPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2434244
• LogD (pH = 7.4): 1.2433364
• Log P: 1.2434256
• 摩尔折射率: 89.5755 cm^3
• 极化性: 33.514595 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.6
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 3