6-methoxy-N-methyl-2-oxo-N-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 696338
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C1(C(=O)N(Cc2cc3c(nc2)cccc3)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C22H21N3O3/c1-25(13-14-9-15-5-3-4-6-19(15)23-12-14)22(27)18-11-21(26)24-20-8-7-16(28-2)10-17(18)20/h3-10,12,18H,11,13H2,1-2H3,(H,24,26)
• InChIKey: IAEIODWWMALCLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.084913
• LogD (pH = 7.4): 2.1039803
• Log P: 2.1042295
• 摩尔折射率: 107.0385 cm^3
• 极化性: 41.772728 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.33
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4