N-methyl-N-[(5-methyl-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: 839878
• 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)N(Cc1nnc(o1)C)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H22N8O2/c1-13-19-21-17(28-13)11-24(2)18(27)12-26-16(20-22-23-26)10-25-8-7-14-5-3-4-6-15(14)9-25/h3-6H,7-12H2,1-2H3
• InChIKey: VNBOLBDGXMXWPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2101802
• LogD (pH = 7.4): -0.85489744
• Log P: -0.8478266
• 摩尔折射率: 116.3326 cm^3
• 极化性: 38.18385 Å^3
• 极化表面积: 106.07 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: 0
• Log P: 0.62
• LOG S: -2.52
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 6