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

• ChemBase编号: 404276
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1c(NC(=O)N(Cc2nc(on2)C2CCC2)C)snc1c1ccccc1
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6O2S/c1-23(10-13-18-15(25-21-13)12-8-5-9-12)17(24)20-16-19-14(22-26-16)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,19,20,22,24)
• InChIKey: QPYNONGIHCXAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclobutyl-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-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-[(5-cyclobutyl-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): 4.1194963
• LogD (pH = 7.4): 4.11886
• Log P: 4.1195054
• 摩尔折射率: 110.4775 cm^3
• 极化性: 36.719124 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: 2.35
• LOG S: -3.91
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5