N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 726800
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: n1(c(=O)cccc1)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1ccccc1=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H18N2O3/c20-16(11-19-8-4-3-7-17(19)21)18-10-13-9-14-5-1-2-6-15(14)22-12-13/h1-8,13H,9-12H2,(H,18,20)
• InChIKey: MCFGAGVBSIMDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.259903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92371446
• LogD (pH = 7.4): 0.92371446
• Log P: 0.92371446
• 摩尔折射率: 84.2175 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.28
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4