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

• ChemBase编号: 618920
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NC(c1nnc(o1)C)C
• Canonical SMILES: O=C(NC(c1nnc(o1)C)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H22N8O2/c1-12(18-22-20-13(2)28-18)19-17(27)11-26-16(21-23-24-26)10-25-8-7-14-5-3-4-6-15(14)9-25/h3-6,12H,7-11H2,1-2H3,(H,19,27)
• InChIKey: BLGWEIPTNKMULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-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-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]acetamide
• 别名: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.775238
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8650958
• LogD (pH = 7.4): -0.50982577
• Log P: -0.5027384
• 摩尔折射率: 115.9298 cm^3
• 极化性: 38.183678 Å^3
• 极化表面积: 114.86 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: 8
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.55
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 6