N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 343290
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N7O2/c1-2-16-9-17(28-22-16)10-20-19(27)13-26-18(21-23-24-26)12-25-8-7-14-5-3-4-6-15(14)11-25/h3-6,9H,2,7-8,10-13H2,1H3,(H,20,27)
• InChIKey: UZVNAQZPWBWUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[(3-ethyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.599035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5049185
• LogD (pH = 7.4): 0.86020553
• Log P: 0.867279
• 摩尔折射率: 117.2805 cm^3
• 极化性: 39.02194 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.92
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6