1-[(1E)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]-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: 216007
• 分子式: C26H29Cl2N5O3
• 平均质量: 530.44616
• 单一同位素质量: 529.16474517
• SMILES: c1(n(nnn1)C(/C=C/c1c(cc(cc1)Cl)Cl)C(C)(C)C)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)c1nnnn1C(C(C)(C)C)/C=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C26H29Cl2N5O3/c1-26(2,3)20(9-7-15-6-8-17(27)13-18(15)28)33-25(29-30-31-33)22-21-16(10-11-32(22)4)12-19-23(24(21)34-5)36-14-35-19/h6-9,12-13,20,22H,10-11,14H2,1-5H3/b9-7+
• InChIKey: MPVUVOBRYCOPDY-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1E)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]-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-[(1E)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]-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: 164271917
• PubChem CID: 6216872

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.8885713
• LogD (pH = 7.4): 6.03154
• Log P: 6.0337043
• 摩尔折射率: 153.6552 cm^3
• 极化性: 54.145008 Å^3
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds