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

• ChemBase编号: 681643
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O3/c1-13(2)17-9-8-16(20(24)22(17)3)19(23)21-11-14-10-15-6-4-5-7-18(15)25-12-14/h4-9,13-14H,10-12H2,1-3H3,(H,21,23)
• InChIKey: KUQZILOQXMZITQ-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-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.277891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.122542
• LogD (pH = 7.4): 2.1225421
• Log P: 2.1225421
• 摩尔折射率: 99.0219 cm^3
• 极化性: 37.261227 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: 2.4
• LOG S: -3.73
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4