5,8-dimethoxy-N,4-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]quinolin-2-amine

• ChemBase编号: 621354
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c2c(c(cc1N(Cc1noc(c1)C)C)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)N(Cc1noc(c1)C)C)OC
• InChI: InChI=1S/C18H21N3O3/c1-11-8-16(21(3)10-13-9-12(2)24-20-13)19-18-15(23-5)7-6-14(22-4)17(11)18/h6-9H,10H2,1-5H3
• InChIKey: PWVMHDRQJXEACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethoxy-N,4-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]quinolin-2-amine
• IUPAC传统名: 5,8-dimethoxy-N,4-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]quinolin-2-amine
• 别名: 5,8-dimethoxy-N,4-dimethyl-N-[(5-methylisoxazol-3-yl)methyl]quinolin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1576264
• LogD (pH = 7.4): 3.3973877
• Log P: 3.4015324
• 摩尔折射率: 93.3711 cm^3
• 极化性: 35.896793 Å^3
• 极化表面积: 60.62 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: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.87
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5