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

• ChemBase编号: 221987
• 分子式: C23H21ClN4O5
• 平均质量: 468.88964
• 单一同位素质量: 468.12004747
• SMILES: n1c(C(=O)Nc2c3c(c(c4c2CCN(C4)C)OC)OCO3)c(=O)ccn1c1cc(Cl)ccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1nn(ccc1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H21ClN4O5/c1-27-8-6-15-16(11-27)20(31-2)22-21(32-12-33-22)18(15)25-23(30)19-17(29)7-9-28(26-19)14-5-3-4-13(24)10-14/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H,25,30)
• InChIKey: KEXRLEJQUAAWSS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277897
• PubChem CID: 39377511

理论计算性质

• Acid pKa: 11.137877
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.2114136
• LogD (pH = 7.4): 3.816782
• Log P: 3.8339937
• 摩尔折射率: 134.4073 cm^3
• 极化性: 46.29904 Å^3
• 极化表面积: 92.7 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: Rare Derivatives of Natural Compounds