3-(propan-2-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 378889
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(cc(no1)C(C)C)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1onc(c1)C(C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-13(2)17-10-18(24-21-17)19(23)20-14(3)11-22-9-8-15-6-4-5-7-16(15)12-22/h4-7,10,13-14H,8-9,11-12H2,1-3H3,(H,20,23)
• InChIKey: NIZFQEMFFYUPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-3-isopropyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.573582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96098596
• LogD (pH = 7.4): 2.5784285
• Log P: 2.906582
• 摩尔折射率: 95.5056 cm^3
• 极化性: 35.956585 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.88
• LOG S: -3.19
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5