2-(dimethyl-1,2-oxazol-4-yl)-2-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}acetic acid

• ChemBase编号: 775201
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(N(Cc2c3c(nccc3)c(cc2)OC)C)C(=O)O)c(onc1C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(c1c(C)noc1C)C(=O)O)C
• InChI: InChI=1S/C19H21N3O4/c1-11-16(12(2)26-21-11)18(19(23)24)22(3)10-13-7-8-15(25-4)17-14(13)6-5-9-20-17/h5-9,18H,10H2,1-4H3,(H,23,24)
• InChIKey: ZWMPTDWVDRWWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)({[(8-methoxyquinolin-5-yl)methyl](methyl)amino})acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl)[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.093743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5084354
• LogD (pH = 7.4): -0.9572873
• Log P: -0.5029606
• 摩尔折射率: 96.6109 cm^3
• 极化性: 37.963417 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.87
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6