4-(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)morpholine

• ChemBase编号: 191286
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c12c(c3c(cc1CCN(C2C#CCN1CCOCC1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCN2CCOCC2)C)cc2c1OCO2
• InChI: InChI=1S/C19H24N2O4/c1-20-7-5-14-12-16-18(25-13-24-16)19(22-2)17(14)15(20)4-3-6-21-8-10-23-11-9-21/h12,15H,5-11,13H2,1-2H3
• InChIKey: OVRLSHYXGLFVRF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247196
• PubChem CID: 3616509

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.54370445
• LogD (pH = 7.4): 1.7042086
• Log P: 1.7538484
• 摩尔折射率: 95.4676 cm^3
• 极化性: 36.68521 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds