N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 446325
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCc2c(C1)cccc2)CCc1c[nH]nc1
• InChI: InChI=1S/C20H23N5O2/c1-24(8-6-15-10-21-22-11-15)20(26)18-14-27-19(23-18)13-25-9-7-16-4-2-3-5-17(16)12-25/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,21,22)
• InChIKey: ZWRCQYNPWQBQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-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-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0640337
• LogD (pH = 7.4): 1.6776513
• Log P: 1.6952231
• 摩尔折射率: 104.1141 cm^3
• 极化性: 38.758095 Å^3
• 极化表面积: 78.26 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: 0.45
• LOG S: -2.24
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 6