3-(2-methoxyethyl)-1-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(thiophen-2-ylmethyl)urea

• ChemBase编号: 716936
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N(Cc2sccc2)CCOC)c(cc1)C
• Canonical SMILES: COCCN(C(=O)Nc1cc(ccc1C)c1nnc(o1)C)Cc1cccs1
• InChI: InChI=1S/C19H22N4O3S/c1-13-6-7-15(18-22-21-14(2)26-18)11-17(13)20-19(24)23(8-9-25-3)12-16-5-4-10-27-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,24)
• InChIKey: KYNZANTYWIRQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(thiophen-2-ylmethyl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(thiophen-2-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(2-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.200612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5578377
• LogD (pH = 7.4): 2.5578372
• Log P: 2.557838
• 摩尔折射率: 117.4462 cm^3
• 极化性: 39.750736 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.38
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7