2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 769674
• 分子式: C23H22N6O2
• 平均质量: 414.45978
• 单一同位素质量: 414.18042397
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCc2c(C1)cccc2)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C23H22N6O2/c30-23(25-11-18-6-3-4-8-21(18)29-16-24-15-26-29)20-14-31-22(27-20)13-28-10-9-17-5-1-2-7-19(17)12-28/h1-8,14-16H,9-13H2,(H,25,30)
• InChIKey: FMNVVISCSSXSBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.188099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6458333
• LogD (pH = 7.4): 2.2603703
• Log P: 2.2780006
• 摩尔折射率: 118.3108 cm^3
• 极化性: 44.44996 Å^3
• 极化表面积: 89.08 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: 7
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.29
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6