3-[ethyl({[3-(5-methylfuran-2-yl)phenyl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 858113
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: S1(=O)(=O)CC(N(Cc2cc(c3oc(cc3)C)ccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H23NO3S/c1-3-19(17-9-10-23(20,21)13-17)12-15-5-4-6-16(11-15)18-8-7-14(2)22-18/h4-8,11,17H,3,9-10,12-13H2,1-2H3
• InChIKey: SKPQJBBMIFTFAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37055683
• LogD (pH = 7.4): 1.7881309
• Log P: 1.9585675
• 摩尔折射率: 92.5771 cm^3
• 极化性: 37.76827 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.18
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5