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

• ChemBase编号: 379417
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCOc1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCOc1ccccc1
• InChI: InChI=1S/C21H24N6O2/c28-21(22-11-13-29-19-8-2-1-3-9-19)16-27-20(23-24-25-27)15-26-12-10-17-6-4-5-7-18(17)14-26/h1-9H,10-16H2,(H,22,28)
• InChIKey: SNVLSHJPUAHSTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenoxyethyl)-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-(2-phenoxyethyl)acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-(2-phenoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.886142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3080457
• LogD (pH = 7.4): 1.663332
• Log P: 1.6704029
• 摩尔折射率: 122.6822 cm^3
• 极化性: 41.919697 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.18
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8