1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-methyl-3-(thian-4-yl)urea

• ChemBase编号: 857776
• 分子式: C18H22N2O2S2
• 平均质量: 362.50948
• 单一同位素质量: 362.11226995
• SMILES: C(=O)(N(C1CCSCC1)C)Nc1ccc(SCc2occc2)cc1
• Canonical SMILES: O=C(N(C1CCSCC1)C)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C18H22N2O2S2/c1-20(15-8-11-23-12-9-15)18(21)19-14-4-6-17(7-5-14)24-13-16-3-2-10-22-16/h2-7,10,15H,8-9,11-13H2,1H3,(H,19,21)
• InChIKey: LKXZMNUMUGWCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-methyl-3-(thian-4-yl)urea
• IUPAC传统名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-methyl-3-(thian-4-yl)urea
• 别名: N'-{4-[(2-furylmethyl)thio]phenyl}-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.430491
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3306744
• LogD (pH = 7.4): 3.3306742
• Log P: 3.3306744
• 摩尔折射率: 103.8098 cm^3
• 极化性: 39.223938 Å^3
• 极化表面积: 45.48 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: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.16
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5