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

• ChemBase编号: 564053
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c1-12-8-13(2)21(3)19(23)17(12)18(22)20-10-14-9-15-6-4-5-7-16(15)24-11-14/h4-8,14H,9-11H2,1-3H3,(H,20,22)
• InChIKey: ZOJLTVVUSHFKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.218574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4784077
• LogD (pH = 7.4): 1.4784082
• Log P: 1.4784082
• 摩尔折射率: 94.3083 cm^3
• 极化性: 35.420757 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.11
• LOG S: -3.38
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3