1-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-3-(dimethyl-1,2-oxazol-4-yl)urea

• ChemBase编号: 423533
• 分子式: C16H20ClN3O2S
• 平均质量: 353.8669
• 单一同位素质量: 353.09647558
• SMILES: c1(c(onc1C)C)NC(=O)NCCCSCc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCCCSCc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3O2S/c1-11-15(12(2)22-20-11)19-16(21)18-8-5-9-23-10-13-6-3-4-7-14(13)17/h3-4,6-7H,5,8-10H2,1-2H3,(H2,18,19,21)
• InChIKey: YHZIVOQMWQBOCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-3-(dimethyl-1,2-oxazol-4-yl)urea
• IUPAC传统名: 1-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-3-(dimethyl-1,2-oxazol-4-yl)urea
• 别名: N-{3-[(2-chlorobenzyl)thio]propyl}-N'-(3,5-dimethylisoxazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.799966
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0295238
• LogD (pH = 7.4): 3.0293753
• Log P: 3.0295398
• 摩尔折射率: 96.9815 cm^3
• 极化性: 35.937973 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.58
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 7