N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-(4-methylphenoxymethyl)furan-3-carboxamide

• ChemBase编号: 661252
• 分子式: C19H23NO5S
• 平均质量: 377.45462
• 单一同位素质量: 377.12969384
• SMILES: S1(=O)(=O)CC(N(C(=O)c2c(occ2)COc2ccc(cc2)C)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccoc1COc1ccc(cc1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H23NO5S/c1-3-20(15-9-11-26(22,23)13-15)19(21)17-8-10-24-18(17)12-25-16-6-4-14(2)5-7-16/h4-8,10,15H,3,9,11-13H2,1-2H3
• InChIKey: VHCYSQZVTAWWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(4-methylphenoxymethyl)furan-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(4-methylphenoxymethyl)furan-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-[(4-methylphenoxy)methyl]-3-furamide

理论计算性质

Provided by Chembridge

• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.4

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5485996
• LogD (pH = 7.4): 1.5485997
• Log P: 1.5485997
• 摩尔折射率: 98.7373 cm^3
• 极化性: 38.444714 Å^3
• 极化表面积: 76.82 Å^2