1-(2,3-dihydro-1H-isoindol-2-yl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 667584
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H21N3O2/c23-19(22-13-16-4-1-2-5-17(16)14-22)18(15-6-3-7-20-12-15)21-8-10-24-11-9-21/h1-7,12,18H,8-11,13-14H2
• InChIKey: ZBSJFNKVGVGSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-isoindol-2-yl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(1,3-dihydroisoindol-2-yl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 2-[4-morpholinyl(3-pyridinyl)acetyl]isoindoline

理论计算性质

JChem

• 摩尔折射率: 92.131 cm^3
• 极化性: 35.712524 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1161683
• LogD (pH = 7.4): 1.2819514
• Log P: 1.2845192

Provided by Chembridge

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.4