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

• ChemBase编号: 215822
• 分子式: C24H26N6O5
• 平均质量: 478.50044
• 单一同位素质量: 478.19646796
• SMILES: c1(n(nnn1)c1ccc(C(=O)N2CCOCC2)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)C(=O)N2CCOCC2)C)cc2c1OCO2
• InChI: InChI=1S/C24H26N6O5/c1-28-8-7-16-13-18-21(35-14-34-18)22(32-2)19(16)20(28)23-25-26-27-30(23)17-5-3-15(4-6-17)24(31)29-9-11-33-12-10-29/h3-6,13,20H,7-12,14H2,1-2H3
• InChIKey: SMNYEZHJSZDGSY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271732
• PubChem CID: 4834665

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.4027855
• LogD (pH = 7.4): 1.5444641
• Log P: 1.5466055
• 摩尔折射率: 128.7065 cm^3
• 极化性: 48.53708 Å^3
• 极化表面积: 104.07 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