N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 526696
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(C(=O)N(Cc2noc(c2)C(C)C)C)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)19-11-18(21-25-19)13-22(4)20(24)15(3)23-10-9-16-7-5-6-8-17(16)12-23/h5-8,11,14-15H,9-10,12-13H2,1-4H3
• InChIKey: XPGBUTZFCROOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methylpropanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[(5-isopropyl-3-isoxazolyl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2156292
• LogD (pH = 7.4): 2.6940634
• Log P: 2.899235
• 摩尔折射率: 99.7821 cm^3
• 极化性: 38.003906 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.78
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5