3-cyclopropyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 504240
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)Nc1ccc(c2nnc(o2)C)cc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)NC(=O)N(C1CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-3-10-17(26-12)11-23(16-8-9-16)19(24)20-15-6-4-14(5-7-15)18-22-21-13(2)25-18/h3-7,10,16H,8-9,11H2,1-2H3,(H,20,24)
• InChIKey: ZWTQIWYHLQJFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-cyclopropyl-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.699974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2028172
• LogD (pH = 7.4): 3.2028153
• Log P: 3.2028174
• 摩尔折射率: 113.629 cm^3
• 极化性: 38.311012 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.01
• LOG S: -3.6
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5