2-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 550246
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C1(C(=O)N(Cc2nocc2)C)N(Cc2c(C1)cccc2)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N(Cc1ccon1)C
• InChI: InChI=1S/C17H21N3O2/c1-3-20-11-14-7-5-4-6-13(14)10-16(20)17(21)19(2)12-15-8-9-22-18-15/h4-9,16H,3,10-12H2,1-2H3
• InChIKey: DWMQDTXLRSHMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-ethyl-N-(isoxazol-3-ylmethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20372464
• LogD (pH = 7.4): 1.6347371
• Log P: 1.8121786
• 摩尔折射率: 85.6368 cm^3
• 极化性: 32.634834 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.36
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4