1-(3-chloro-4-ethoxyphenyl)-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

• ChemBase编号: 716854
• 分子式: C14H17ClN4O2S
• 平均质量: 340.82838
• 单一同位素质量: 340.07607448
• SMILES: n1nc(sc1CCNC(=O)Nc1cc(c(cc1)OCC)Cl)C
• Canonical SMILES: CCOc1ccc(cc1Cl)NC(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H17ClN4O2S/c1-3-21-12-5-4-10(8-11(12)15)17-14(20)16-7-6-13-19-18-9(2)22-13/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,20)
• InChIKey: PCWZDSSMDGQPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-ethoxyphenyl)-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
• IUPAC传统名: 1-(3-chloro-4-ethoxyphenyl)-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
• 别名: N-(3-chloro-4-ethoxyphenyl)-N'-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.85919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8370283
• LogD (pH = 7.4): 1.837031
• Log P: 1.8370312
• 摩尔折射率: 88.9219 cm^3
• 极化性: 32.806107 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.74
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6