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

• ChemBase编号: 736201
• 分子式: C16H20ClN5O2S
• 平均质量: 381.8803
• 单一同位素质量: 381.10262359
• SMILES: n1nc(sc1CNC(=O)Nc1cc(N2CCOCC2)ccc1Cl)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C16H20ClN5O2S/c1-2-14-20-21-15(25-14)10-18-16(23)19-13-9-11(3-4-12(13)17)22-5-7-24-8-6-22/h3-4,9H,2,5-8,10H2,1H3,(H2,18,19,23)
• InChIKey: PVIHIMRONYACGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.083535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9909573
• LogD (pH = 7.4): 1.9909524
• Log P: 1.9909611
• 摩尔折射率: 101.1407 cm^3
• 极化性: 36.90886 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.45
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5