3-(2-methoxyethyl)-3-methyl-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea

• ChemBase编号: 779874
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: C(=O)(Nc1ccc(SCCc2ncccc2)cc1)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1)SCCc1ccccn1)C
• InChI: InChI=1S/C18H23N3O2S/c1-21(12-13-23-2)18(22)20-16-6-8-17(9-7-16)24-14-10-15-5-3-4-11-19-15/h3-9,11H,10,12-14H2,1-2H3,(H,20,22)
• InChIKey: GPZBWGXGRRESEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-3-methyl-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-3-methyl-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea
• 别名: N-(2-methoxyethyl)-N-methyl-N'-{4-[(2-pyridin-2-ylethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.464998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3573027
• LogD (pH = 7.4): 2.622668
• Log P: 2.6275117
• 摩尔折射率: 99.8756 cm^3
• 极化性: 37.90276 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.11
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8