1-cyclopentyl-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 215802
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n(nnn1)C1CCCC1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2C2CCCC2)C)cc2c1OCO2
• InChI: InChI=1S/C18H23N5O3/c1-22-8-7-11-9-13-16(26-10-25-13)17(24-2)14(11)15(22)18-19-20-21-23(18)12-5-3-4-6-12/h9,12,15H,3-8,10H2,1-2H3
• InChIKey: HVLXXZUBUPSSFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271712
• PubChem CID: 4835221

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0210502
• LogD (pH = 7.4): 2.1617332
• Log P: 2.163857
• 摩尔折射率: 107.7151 cm^3
• 极化性: 36.495743 Å^3
• 极化表面积: 74.53 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: Derivatives & analogs of Natural Compounds