1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)urea

• ChemBase编号: 479002
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: S1(=O)(=O)CC(NC(=O)Nc2ccc(SCc3occc3)cc2)(CC1)C
• Canonical SMILES: O=C(NC1(C)CCS(=O)(=O)C1)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C17H20N2O4S2/c1-17(8-10-25(21,22)12-17)19-16(20)18-13-4-6-15(7-5-13)24-11-14-3-2-9-23-14/h2-7,9H,8,10-12H2,1H3,(H2,18,19,20)
• InChIKey: KSRDFRHDIQKGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• IUPAC传统名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• 别名: N-{4-[(2-furylmethyl)thio]phenyl}-N'-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 13.541564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3149985
• LogD (pH = 7.4): 1.3149981
• Log P: 1.3149985
• 摩尔折射率: 99.6492 cm^3
• 极化性: 38.54164 Å^3
• 极化表面积: 88.41 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: 2
• Log P: 1.18
• LOG S: -2.98
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5