N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 544605
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)Cn1c(C)cc(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-4-9-23-13-20-21-18(23)11-22(3)19(26)12-24-14(2)10-17(25)15-7-5-6-8-16(15)24/h5-8,10,13H,4,9,11-12H2,1-3H3
• InChIKey: GBVJDJQRWZLJDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.973494
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92793316
• LogD (pH = 7.4): 0.9280507
• Log P: 0.9280522
• 摩尔折射率: 104.0527 cm^3
• 极化性: 37.46851 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.21
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6