N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 222086
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H25N3O5/c1-11-8-12(2)24(4)21(26)15(11)20(25)22-16-13-6-7-23(3)9-14(13)17(27-5)19-18(16)28-10-29-19/h8H,6-7,9-10H2,1-5H3,(H,22,25)
• InChIKey: OVZZGWCXMDYOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1,4,6-trimethyl-2-oxopyridine-3-carboxamide

登记号

• PubChem SID: 164277996
• PubChem CID: 39377636

理论计算性质

• Acid pKa: 11.794431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07666508
• LogD (pH = 7.4): 1.0741804
• Log P: 1.1543645
• 摩尔折射率: 111.4771 cm^3
• 极化性: 41.20046 Å^3
• 极化表面积: 80.34 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