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

• ChemBase编号: 191077
• 分子式: C19H18ClN5O4
• 平均质量: 415.83032
• 单一同位素质量: 415.10473176
• SMILES: n1(c(=O)n(nn1)c1c(Cl)cccc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)n1nnn(c1=O)c1ccccc1Cl
• InChI: InChI=1S/C19H18ClN5O4/c1-23-8-7-11-9-14-16(29-10-28-14)17(27-2)15(11)18(23)25-19(26)24(21-22-25)13-6-4-3-5-12(13)20/h3-6,9,18H,7-8,10H2,1-2H3
• InChIKey: UROVTNXTSBTPEP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246987
• PubChem CID: 3606247

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.7653737
• LogD (pH = 7.4): 4.7792034
• Log P: 4.7793827
• 摩尔折射率: 108.2558 cm^3
• 极化性: 40.116867 Å^3
• 极化表面积: 79.2 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