N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 723932
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S1(=O)(=O)CC(N(C(=O)c2oc(cc2)CN2CCC(CC2)C)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(o1)CN1CCC(CC1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H28N2O4S/c1-3-20(15-8-11-25(22,23)13-15)18(21)17-5-4-16(24-17)12-19-9-6-14(2)7-10-19/h4-5,14-15H,3,6-13H2,1-2H3
• InChIKey: DMFISEQOEJXYDX-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-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5-[(4-methyl-1-piperidinyl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6290532
• LogD (pH = 7.4): 0.408338
• Log P: 0.46715957
• 摩尔折射率: 97.7311 cm^3
• 极化性: 38.254204 Å^3
• 极化表面积: 70.83 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: 0.85
• LOG S: -2.61
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5