N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 549565
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCc2c(C1)cccc2)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C18H20N6O3/c1-11(16-21-18(26)23-22-16)19-17(25)14-10-27-15(20-14)9-24-7-6-12-4-2-3-5-13(12)8-24/h2-5,10-11H,6-9H2,1H3,(H,19,25)(H2,21,22,23,26)
• InChIKey: PYCIZVQQIRVEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.384245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.23220353
• LogD (pH = 7.4): 0.8072728
• Log P: 0.86446357
• 摩尔折射率: 97.2628 cm^3
• 极化性: 36.609898 Å^3
• 极化表面积: 111.86 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: 6
• 质子供体: 3
• Log P: -0.69
• LOG S: -2.61
• 极化表面积: 119.91 Å^2
• 可自由旋转的化学键: 5