N-[4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-(dimethylamino)acetamide

• ChemBase编号: 462572
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(C(c3cc4c(non4)cc3)CC(=O)N1)cc(c(c2)NC(=O)CN(C)C)C
• Canonical SMILES: CN(CC(=O)Nc1cc2NC(=O)CC(c2cc1C)c1ccc2c(c1)non2)C
• InChI: InChI=1S/C20H21N5O3/c1-11-6-14-13(12-4-5-15-18(7-12)24-28-23-15)8-19(26)22-17(14)9-16(11)21-20(27)10-25(2)3/h4-7,9,13H,8,10H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: HHYMDOMLKHRMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-(dimethylamino)acetamide
• IUPAC传统名: N-[4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-(dimethylamino)acetamide
• 别名: N-[4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-(dimethylamino)acetamide

理论计算性质

JChem

• Acid pKa: 13.225778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26296392
• LogD (pH = 7.4): 1.7312677
• Log P: 1.9300948
• 摩尔折射率: 108.2395 cm^3
• 极化性: 40.408356 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.14
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4