2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

• ChemBase编号: 459485
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCC1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C19H19N5O2/c1-23-17-9-5-2-6-14(17)13(10-19(23)26)11-20-18(25)12-24-21-15-7-3-4-8-16(15)22-24/h2-9,13H,10-12H2,1H3,(H,20,25)
• InChIKey: PERANWJQXXOBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.080671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2088557
• LogD (pH = 7.4): 1.2088561
• Log P: 1.2088561
• 摩尔折射率: 107.8405 cm^3
• 极化性: 37.921837 Å^3
• 极化表面积: 80.12 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: 2.13
• LOG S: -3.57
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4