N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 722705
• 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)CCc1ccncc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCc1ccncc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-4-2-3-16-11-15(13-24-19(16)17)12-21-18(22)6-5-14-7-9-20-10-8-14/h2-4,7-10,15H,5-6,11-13H2,1H3,(H,21,22)
• InChIKey: KMBYONWVLPYIDF-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]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.285841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7688465
• LogD (pH = 7.4): 1.8836713
• Log P: 1.8854122
• 摩尔折射率: 91.4638 cm^3
• 极化性: 35.58581 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.77
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6