5,6,7-trimethoxy-4-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 329125
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12c(c(c(cc1NC(=O)CC2c1cc2nnn(c2cc1)C)OC)OC)OC
• Canonical SMILES: COc1c2c(NC(=O)CC2c2ccc3c(c2)nnn3C)cc(c1OC)OC
• InChI: InChI=1S/C19H20N4O4/c1-23-14-6-5-10(7-12(14)21-22-23)11-8-16(24)20-13-9-15(25-2)18(26-3)19(27-4)17(11)13/h5-7,9,11H,8H2,1-4H3,(H,20,24)
• InChIKey: NTIFIKZLUOAQKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trimethoxy-4-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 5,6,7-trimethoxy-4-(1-methyl-1,2,3-benzotriazol-5-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 5,6,7-trimethoxy-4-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.502308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9161367
• LogD (pH = 7.4): 1.9161402
• Log P: 1.9161406
• 摩尔折射率: 111.4352 cm^3
• 极化性: 38.67709 Å^3
• 极化表面积: 87.5 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: 1
• Log P: 1.14
• LOG S: -2.86
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 4