4-[3-(2-methoxyethyl)-5-(morpholin-2-yl)-1H-1,2,4-triazol-1-yl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 576240
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(nc(n1)CCOC)C1OCCNC1
• Canonical SMILES: COCCc1nn(c(n1)C1CNCCO1)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C19H23N5O3/c1-23-14-6-4-3-5-13(14)15(11-18(23)25)24-19(16-12-20-8-10-27-16)21-17(22-24)7-9-26-2/h3-6,11,16,20H,7-10,12H2,1-2H3
• InChIKey: ZAASBSUBHOQSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyethyl)-5-(morpholin-2-yl)-1H-1,2,4-triazol-1-yl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[3-(2-methoxyethyl)-5-(morpholin-2-yl)-1,2,4-triazol-1-yl]-1-methylquinolin-2-one
• 别名: 4-[3-(2-methoxyethyl)-5-morpholin-2-yl-1H-1,2,4-triazol-1-yl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8789951
• LogD (pH = 7.4): -0.18346444
• Log P: 0.28600696
• 摩尔折射率: 113.3336 cm^3
• 极化性: 38.51855 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.43
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5