2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 423012
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1coc(n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C14H14N2O3/c17-14(18)12-9-19-13(15-12)8-16-6-5-10-3-1-2-4-11(10)7-16/h1-4,9H,5-8H2,(H,17,18)
• InChIKey: ZSFSWTRJWFHBBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5870056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6615128
• LogD (pH = 7.4): -1.3744293
• Log P: -0.6471163
• 摩尔折射率: 69.4435 cm^3
• 极化性: 26.342876 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.47
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3