1-[(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 824935
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C2N(Cc3cc(Cn4ncnc4)c(cc3)OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1Cn1ncnc1)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H25N5O2/c1-14-20(15(2)27-23-14)18-5-4-8-24(18)10-16-6-7-19(26-3)17(9-16)11-25-13-21-12-22-25/h6-7,9,12-13,18H,4-5,8,10-11H2,1-3H3
• InChIKey: ZQMMMVKGMVAELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 1-(5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-2-methoxybenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5534307
• LogD (pH = 7.4): 1.2207226
• Log P: 2.1082995
• 摩尔折射率: 116.761 cm^3
• 极化性: 39.23448 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.91
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6