2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetic acid

• ChemBase编号: 119148
• 分子式: C14H17NO5
• 平均质量: 279.28848
• 单一同位素质量: 279.11067265
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)O
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)O)C)cc2c1OCO2
• InChI: InChI=1S/C14H17NO5/c1-15-4-3-8-5-10-13(20-7-19-10)14(18-2)12(8)9(15)6-11(16)17/h5,9H,3-4,6-7H2,1-2H3,(H,16,17)
• InChIKey: BGKSDYJOIXUVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetic acid
• IUPAC传统名: {4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetic acid
• 别名: 2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetic acid

登记号

• PubChem SID: 162107397
• PubChem CID: 3722279

理论计算性质

• Acid pKa: 2.9050698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.524367
• LogD (pH = 7.4): -1.6730815
• Log P: -1.5246619
• 摩尔折射率: 70.5946 cm^3
• 极化性: 27.65718 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds