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

• ChemBase编号: 759949
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n1c(onc1CNC(=O)C1N(Cc2c(C1)cccc2)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N4O4/c1-25-11-15-5-3-2-4-13(15)8-16(25)20(26)22-10-19-23-21(29-24-19)14-6-7-17-18(9-14)28-12-27-17/h2-7,9,16H,8,10-12H2,1H3,(H,22,26)
• InChIKey: JBZKWDIWGLXXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-{[5-(1,3-benzodioxol-5-yl)-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: 12.368552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6966058
• LogD (pH = 7.4): 2.7699296
• Log P: 2.834735
• 摩尔折射率: 116.067 cm^3
• 极化性: 40.838875 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.84
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 4