3-(2,3-dihydro-1H-isoindol-2-yl)-N-[1-(pyridin-3-yl)propan-2-yl]propanamide

• ChemBase编号: 505386
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(Cc2c(C1)cccc2)CCC(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(Cc1cccnc1)NC(=O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O/c1-15(11-16-5-4-9-20-12-16)21-19(23)8-10-22-13-17-6-2-3-7-18(17)14-22/h2-7,9,12,15H,8,10-11,13-14H2,1H3,(H,21,23)
• InChIKey: YJHWQXFKFGFVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-isoindol-2-yl)-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-(1,3-dihydroisoindol-2-yl)-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• 别名: 3-(1,3-dihydro-2H-isoindol-2-yl)-N-(1-methyl-2-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.566696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49547434
• LogD (pH = 7.4): 1.3509986
• Log P: 2.0096364
• 摩尔折射率: 92.2877 cm^3
• 极化性: 35.767395 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.57
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6