N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 730212
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(noc1COC)CNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C16H20N4O3/c1-20-9-12-6-4-3-5-11(12)7-13(20)16(21)17-8-14-18-15(10-22-2)23-19-14/h3-6,13H,7-10H2,1-2H3,(H,17,21)
• InChIKey: AUAYSRBZBGIPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.381933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05503864
• LogD (pH = 7.4): 1.0111648
• Log P: 1.0747269
• 摩尔折射率: 86.0926 cm^3
• 极化性: 32.48699 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.09
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5