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

• ChemBase编号: 732062
• 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)NCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H22N8O2/c1-2-17-21-22-18(28-17)9-19-16(27)12-26-15(20-23-24-26)11-25-8-7-13-5-3-4-6-14(13)10-25/h3-6H,2,7-12H2,1H3,(H,19,27)
• InChIKey: JWAHGICRSBEUFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.988458
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.73332417
• LogD (pH = 7.4): -0.3780478
• Log P: -0.37096682
• 摩尔折射率: 116.0628 cm^3
• 极化性: 38.183525 Å^3
• 极化表面积: 114.86 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: 0.85
• LOG S: -2.71
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 7