N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase编号: 778879
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: O1c2c(CC(C1)CNC(=O)c1nc(COC)ccc1)cccc2OC
• Canonical SMILES: COCc1cccc(n1)C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C19H22N2O4/c1-23-12-15-6-4-7-16(21-15)19(22)20-10-13-9-14-5-3-8-17(24-2)18(14)25-11-13/h3-8,13H,9-12H2,1-2H3,(H,20,22)
• InChIKey: TXKLNDOEVHGTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(methoxymethyl)pyridine-2-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-(methoxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.468721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8037763
• LogD (pH = 7.4): 1.8037771
• Log P: 1.8037772
• 摩尔折射率: 93.4843 cm^3
• 极化性: 36.078598 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.14
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6