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

• ChemBase编号: 522291
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1nc(on1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCc1noc(n1)C
• InChI: InChI=1S/C17H20N8O2/c1-12-19-15(21-27-12)8-18-17(26)11-25-16(20-22-23-25)10-24-7-6-13-4-2-3-5-14(13)9-24/h2-5H,6-11H2,1H3,(H,18,26)
• InChIKey: DCXNKCLRRFFJCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.030045
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.0029595862
• LogD (pH = 7.4): 0.35828513
• Log P: 0.3653661
• 摩尔折射率: 111.3101 cm^3
• 极化性: 36.354233 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: 0.32
• LOG S: -3.47
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 6