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

• ChemBase编号: 459167
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: n1c(NC(=O)N(Cc2nc(on2)C2CCCC2)C)snc1c1ccccc1
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCCC1)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2S/c1-24(11-14-19-16(26-22-14)13-9-5-6-10-13)18(25)21-17-20-15(23-27-17)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,20,21,23,25)
• InChIKey: JAGVCQKRTKTDNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.212036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.539736
• LogD (pH = 7.4): 4.5390987
• Log P: 4.539745
• 摩尔折射率: 115.0785 cm^3
• 极化性: 38.5503 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.49
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5