8-methoxy-2-methyl-5-[1-methyl-5-(morpholin-4-yl)-1H-1,2,4-triazol-3-yl]quinoline

• ChemBase编号: 678961
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(n(nc1c1c2c(nc(cc2)C)c(cc1)OC)C)N1CCOCC1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1nn(c(n1)N1CCOCC1)C
• InChI: InChI=1S/C18H21N5O2/c1-12-4-5-13-14(6-7-15(24-3)16(13)19-12)17-20-18(22(2)21-17)23-8-10-25-11-9-23/h4-7H,8-11H2,1-3H3
• InChIKey: SCNQLLADTNFTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-[1-methyl-5-(morpholin-4-yl)-1H-1,2,4-triazol-3-yl]quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-[1-methyl-5-(morpholin-4-yl)-1,2,4-triazol-3-yl]quinoline
• 别名: 8-methoxy-2-methyl-5-(1-methyl-5-morpholin-4-yl-1H-1,2,4-triazol-3-yl)quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7832415
• LogD (pH = 7.4): 2.784964
• Log P: 2.7849863
• 摩尔折射率: 117.499 cm^3
• 极化性: 37.653004 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.67
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 3