N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(pyridin-4-yl)propanamide

• ChemBase编号: 459498
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: O1c2c(CC(C1)CNC(=O)CCc1ccncc1)cccc2
• Canonical SMILES: O=C(CCc1ccncc1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H20N2O2/c21-18(6-5-14-7-9-19-10-8-14)20-12-15-11-16-3-1-2-4-17(16)22-13-15/h1-4,7-10,15H,5-6,11-13H2,(H,20,21)
• InChIKey: NGFNUUKTKLMHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(pyridin-4-yl)propanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.433156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9265177
• LogD (pH = 7.4): 2.0413425
• Log P: 2.0430834
• 摩尔折射率: 85.0006 cm^3
• 极化性: 33.0671 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.71
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5