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

• ChemBase编号: 512948
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCc2c(C1)cccc2)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C19H22N6O2/c1-12(18-21-13(2)23-24-18)20-19(26)16-11-27-17(22-16)10-25-8-7-14-5-3-4-6-15(14)9-25/h3-6,11-12H,7-10H2,1-2H3,(H,20,26)(H,21,23,24)
• InChIKey: VRIXCKFGCZCKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-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-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.027107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1906025
• LogD (pH = 7.4): 1.7954406
• Log P: 1.8229003
• 摩尔折射率: 102.0818 cm^3
• 极化性: 37.818336 Å^3
• 极化表面积: 99.94 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: 2
• Log P: 0.38
• LOG S: -2.19
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5