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

• ChemBase编号: 607021
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: O1c2c(CC(C1)CNC(=O)c1cc(ncc1)CC)cccc2OC
• Canonical SMILES: CCc1nccc(c1)C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C19H22N2O3/c1-3-16-10-15(7-8-20-16)19(22)21-11-13-9-14-5-4-6-17(23-2)18(14)24-12-13/h4-8,10,13H,3,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: BGBSMMZPDIGUKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2814453
• LogD (pH = 7.4): 2.292442
• Log P: 2.2925842
• 摩尔折射率: 92.0298 cm^3
• 极化性: 35.295677 Å^3
• 极化表面积: 60.45 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: 2.76
• LOG S: -3.94
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5