3-(1,2-oxazolidin-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 593617
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(c2c(CNC(=O)CCN3OCCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1N1CCc2c(C1)cccc2)CCN1CCCO1
• InChI: InChI=1S/C21H26N4O2/c26-20(9-13-25-11-4-14-27-25)23-15-18-7-3-10-22-21(18)24-12-8-17-5-1-2-6-19(17)16-24/h1-3,5-7,10H,4,8-9,11-16H2,(H,23,26)
• InChIKey: IRSRXELIEOTPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.47296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1346458
• LogD (pH = 7.4): 1.7753192
• Log P: 1.7970625
• 摩尔折射率: 106.4596 cm^3
• 极化性: 40.462585 Å^3
• 极化表面积: 57.7 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: 2.81
• LOG S: -3.16
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6