3-[ethyl({[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 336944
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N3O3S/c1-3-22(14-10-11-26(23,24)13-14)12-15-8-9-18(25-15)19-20-16-6-4-5-7-17(16)21(19)2/h4-9,14H,3,10-13H2,1-2H3
• InChIKey: WYFLJAMGZDKQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29836023
• LogD (pH = 7.4): 1.4805794
• Log P: 1.5664864
• 摩尔折射率: 111.0775 cm^3
• 极化性: 41.40874 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.56
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5