N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 373160
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C21H26N2O4/c1-13(2)18-8-7-17(21(25)23(18)3)20(24)22-11-14-9-15-5-6-16(26-4)10-19(15)27-12-14/h5-8,10,13-14H,9,11-12H2,1-4H3,(H,22,24)
• InChIKey: OJGROZHSZOIFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: 6-isopropyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.112139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9648706
• LogD (pH = 7.4): 1.9648709
• Log P: 1.9648709
• 摩尔折射率: 105.4851 cm^3
• 极化性: 39.785862 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.78
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5