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

• ChemBase编号: 546806
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H18N2O3/c1-19-10-14(6-7-16(19)20)17(21)18-9-12-8-13-4-2-3-5-15(13)22-11-12/h2-7,10,12H,8-9,11H2,1H3,(H,18,21)
• InChIKey: RLZCTNLRBXUABK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.335958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88078403
• LogD (pH = 7.4): 0.880785
• Log P: 0.880785
• 摩尔折射率: 84.1321 cm^3
• 极化性: 31.741816 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: 0.93
• LOG S: -2.17
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3