1-[2-(cyclohexylsulfanyl)ethyl]-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 517003
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)NCCSC1CCCCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)c(=O)n2C)NCCSC1CCCCC1
• InChI: InChI=1S/C18H26N4O2S/c1-21-15-9-8-13(12-16(15)22(2)18(21)24)20-17(23)19-10-11-25-14-6-4-3-5-7-14/h8-9,12,14H,3-7,10-11H2,1-2H3,(H2,19,20,23)
• InChIKey: IHLKIHRJDPJOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylsulfanyl)ethyl]-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[2-(cyclohexylsulfanyl)ethyl]-3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-[2-(cyclohexylthio)ethyl]-N'-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.397709
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7473328
• LogD (pH = 7.4): 2.7473323
• Log P: 2.7473328
• 摩尔折射率: 102.9015 cm^3
• 极化性: 38.691177 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 3.61
• LOG S: -4.93
• 极化表面积: 68.06 Å^2
• 可自由旋转的化学键: 5