3-{5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 481389
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)C(Oc1cc2c(cc1)CCC2)(C)C
• Canonical SMILES: Cc1nn(c(n1)C(Oc1ccc2c(c1)CCC2)(C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H25N3O3S/c1-13-20-18(22(21-13)16-9-10-26(23,24)12-16)19(2,3)25-17-8-7-14-5-4-6-15(14)11-17/h7-8,11,16H,4-6,9-10,12H2,1-3H3
• InChIKey: WYJCKLATSIMHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 5-[1-(2,3-dihydro-1H-inden-5-yloxy)-1-methylethyl]-1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-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): 2.470161
• LogD (pH = 7.4): 2.4701746
• Log P: 2.4701748
• 摩尔折射率: 111.8021 cm^3
• 极化性: 39.28221 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.62
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4