1-(2,3-dihydro-1H-inden-2-yl)-5-[(oxan-2-ylmethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 425017
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(ncn1)COCC1OCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: C1CCC(OC1)COCc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c1-2-6-15-10-16(9-14(15)5-1)21-18(19-13-20-21)12-22-11-17-7-3-4-8-23-17/h1-2,5-6,13,16-17H,3-4,7-12H2
• InChIKey: LSOZHWDOPLYLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(oxan-2-ylmethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(oxan-2-ylmethoxy)methyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(tetrahydro-2H-pyran-2-ylmethoxy)methyl]-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• Log P: 2.29
• LOG S: -3.44
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 100.2327 cm^3
• 极化性: 33.952404 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6394548
• LogD (pH = 7.4): 2.6394768
• Log P: 2.639477