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

• ChemBase编号: 786240
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: s1c(nnc1C(CCC)C)NC(=O)NCc1nc(on1)C1CC1
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)NCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C14H20N6O2S/c1-3-4-8(2)12-18-19-14(23-12)17-13(21)15-7-10-16-11(22-20-10)9-5-6-9/h8-9H,3-7H2,1-2H3,(H2,15,17,19,21)
• InChIKey: UBQGMTSRKLMLAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.32572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.65919
• LogD (pH = 7.4): 2.6586998
• Log P: 2.659197
• 摩尔折射率: 88.7223 cm^3
• 极化性: 31.97847 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.56
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7