N-(4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase编号: 819475
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc(c(NC(=O)c3occc3)cc2)C)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)NC(=O)c1ccco1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H20N2O5S/c1-12-9-14(17(21)19-10-13-6-8-26(23,24)11-13)4-5-15(12)20-18(22)16-3-2-7-25-16/h2-5,7,9,13H,6,8,10-11H2,1H3,(H,19,21)(H,20,22)
• InChIKey: OTDGXBWAAQSFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC传统名: N-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• 别名: N-[4-({[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}carbonyl)-2-methylphenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.335918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61074626
• LogD (pH = 7.4): 0.61069936
• Log P: 0.61074716
• 摩尔折射率: 98.9469 cm^3
• 极化性: 37.14583 Å^3
• 极化表面积: 105.48 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: 2
• Log P: -1.0
• LOG S: -2.4
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5