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

• ChemBase编号: 604853
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(nnc(o1)C)CN(C(=O)CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H20N4O2/c1-12-17-18-15(22-12)10-19(2)16(21)11-20-8-7-13-5-3-4-6-14(13)9-20/h3-6H,7-11H2,1-2H3
• InChIKey: JZJKTQNSJMDRKY-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-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2854298
• LogD (pH = 7.4): -0.11055384
• Log P: -0.02493206
• 摩尔折射率: 84.9164 cm^3
• 极化性: 31.621689 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.58
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4