2-(dimethyl-1,2-oxazol-4-yl)-2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetic acid

• ChemBase编号: 383021
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(c1c(onc1C)C)C(=O)O)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-10-17(11(2)26-21-10)18(19(23)24)22-7-6-16-14(9-22)13-8-12(25-3)4-5-15(13)20-16/h4-5,8,18,20H,6-7,9H2,1-3H3,(H,23,24)
• InChIKey: DOBBIVXAKDJMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl})acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl)(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5877539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88500524
• LogD (pH = 7.4): -1.2175151
• Log P: -0.879169
• 摩尔折射率: 97.0736 cm^3
• 极化性: 37.58399 Å^3
• 极化表面积: 91.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.12
• LOG S: -5.67
• 极化表面积: 91.59 Å^2
• 可自由旋转的化学键: 4