4-(2-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-2-methylpropyl)morpholine

• ChemBase编号: 757731
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: n12c(nnc1C(CN1CCOCC1)(C)C)cc(c1c2cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)n1c(cc2C)nnc1C(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H23ClN4O/c1-13-10-17-21-22-18(19(2,3)12-23-6-8-25-9-7-23)24(17)16-11-14(20)4-5-15(13)16/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: CBYQGSIBEJURFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-2-methylpropyl)morpholine
• IUPAC传统名: 4-(2-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-2-methylpropyl)morpholine
• 别名: 8-chloro-1-[1,1-dimethyl-2-(4-morpholinyl)ethyl]-5-methyl[1,2,4]triazolo[4,3-a]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6401093
• LogD (pH = 7.4): 2.9447176
• Log P: 3.0675178
• 摩尔折射率: 103.0454 cm^3
• 极化性: 39.67394 Å^3
• 极化表面积: 42.66 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.69
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 3