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

• ChemBase编号: 447505
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c12c(NC(=O)CC1c1c(nccc1)OC)cc(c(c2)NC(=O)COC)OC
• Canonical SMILES: COCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1cccnc1OC
• InChI: InChI=1S/C19H21N3O5/c1-25-10-18(24)22-15-7-13-12(11-5-4-6-20-19(11)27-3)8-17(23)21-14(13)9-16(15)26-2/h4-7,9,12H,8,10H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: XYIGYASLPHJSKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68751
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0617353
• LogD (pH = 7.4): 1.0624428
• Log P: 1.0624733
• 摩尔折射率: 101.2289 cm^3
• 极化性: 37.519012 Å^3
• 极化表面积: 98.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.2
• 极化表面积: 98.78 Å^2
• 可自由旋转的化学键: 6