N-ethyl-N-(pyridin-4-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 571054
• 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)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)CN1CCc2c(C1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H24N4O2/c1-2-26(13-17-7-10-23-11-8-17)22(27)20-16-28-21(24-20)15-25-12-9-18-5-3-4-6-19(18)14-25/h3-8,10-11,16H,2,9,12-15H2,1H3
• InChIKey: FHLBGMQMWJFECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)-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-ethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5012906
• LogD (pH = 7.4): 2.222346
• Log P: 2.2415135
• 摩尔折射率: 108.2634 cm^3
• 极化性: 41.03824 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 0.98
• LOG S: -1.48
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6