N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 576282
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C20H21N3O2/c1-13-11-23-12-15(6-9-19(23)21-13)20(24)22-18-5-3-4-14-10-16(25-2)7-8-17(14)18/h6-12,18H,3-5H2,1-2H3,(H,22,24)
• InChIKey: GHBJVVOEFVNTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.380733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8658651
• LogD (pH = 7.4): 2.4998953
• Log P: 2.5208306
• 摩尔折射率: 97.7606 cm^3
• 极化性: 36.552525 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.39
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3