2-methoxy-N-[6-methoxy-2-oxo-4-(quinolin-4-yl)-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase编号: 851256
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c12C(c3c4c(ncc3)cccc4)CC(=O)Nc1cc(NC(=O)COC)c(c2)OC
• Canonical SMILES: COCC(=O)Nc1cc2NC(=O)CC(c2cc1OC)c1ccnc2c1cccc2
• InChI: InChI=1S/C22H21N3O4/c1-28-12-22(27)25-19-11-18-16(9-20(19)29-2)15(10-21(26)24-18)13-7-8-23-17-6-4-3-5-14(13)17/h3-9,11,15H,10,12H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: DGVRHVDUATTZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[6-methoxy-2-oxo-4-(quinolin-4-yl)-1,2,3,4-tetrahydroquinolin-7-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[6-methoxy-2-oxo-4-(quinolin-4-yl)-3,4-dihydro-1H-quinolin-7-yl]acetamide
• 别名: 2-methoxy-N-(6-methoxy-2-oxo-1,2,3,4-tetrahydro-4,4'-biquinolin-7-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.512213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9680567
• LogD (pH = 7.4): 2.0005498
• Log P: 2.0010142
• 摩尔折射率: 110.5304 cm^3
• 极化性: 42.45073 Å^3
• 极化表面积: 89.55 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: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.86
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 5