N-[1-(pyridin-4-yl)propyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 453530
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1coc(n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-2-19(17-7-10-23-11-8-17)25-22(27)20-15-28-21(24-20)14-26-12-9-16-5-3-4-6-18(16)13-26/h3-8,10-11,15,19H,2,9,12-14H2,1H3,(H,25,27)
• InChIKey: HMFNWBBLTGGYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-4-yl)propyl]-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-(pyridin-4-yl)propyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-[1-(4-pyridinyl)propyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.305233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8600261
• LogD (pH = 7.4): 2.5809124
• Log P: 2.6001267
• 摩尔折射率: 107.5609 cm^3
• 极化性: 41.037926 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.39
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5