3-ethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 561794
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(c2c(CNC(=O)C3ON=C(C3)CC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CCC1=NOC(C1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-2-18-12-19(27-24-18)21(26)23-13-16-8-5-10-22-20(16)25-11-9-15-6-3-4-7-17(15)14-25/h3-8,10,19H,2,9,11-14H2,1H3,(H,23,26)
• InChIKey: HVFHQOUZHAKFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-3-ethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.771512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5454004
• LogD (pH = 7.4): 3.1911268
• Log P: 3.2129347
• 摩尔折射率: 104.9348 cm^3
• 极化性: 39.66417 Å^3
• 极化表面积: 66.82 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 5