6-methoxy-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 333011
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H24N4O3/c1-24(11-18-13-5-3-4-6-17(13)22-23-18)20(26)15-10-19(25)21-16-8-7-12(27-2)9-14(15)16/h7-9,15H,3-6,10-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: VVLQKAVGYSGHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Log P: 1.5485785
• 摩尔折射率: 103.7961 cm^3
• 极化性: 38.47152 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.197559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5484664
• LogD (pH = 7.4): 1.5485771

Provided by Chembridge

• Log P: 1.55
• LOG S: -3.21
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2