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

• ChemBase编号: 191778
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c12c(c3c(cc1CCN(C2C#CCNc1c(cc([N+](=O)[O-])cc1)C)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCNc2ccc(cc2C)[N+](=O)[O-])C)cc2c1OCO2
• InChI: InChI=1S/C22H23N3O5/c1-14-11-16(25(26)27)6-7-17(14)23-9-4-5-18-20-15(8-10-24(18)2)12-19-21(22(20)28-3)30-13-29-19/h6-7,11-12,18,23H,8-10,13H2,1-3H3
• InChIKey: UYJFJURKVQYFPB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247688
• PubChem CID: 3794482

理论计算性质

• Acid pKa: 13.039999
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7393818
• LogD (pH = 7.4): 3.6410625
• Log P: 3.681609
• 摩尔折射率: 115.0227 cm^3
• 极化性: 42.20506 Å^3
• 极化表面积: 88.78 Å^2
• 可自由旋转的化学键: 6
• 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