N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethyl-4-phenyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 574661
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-19-15(12-6-4-3-5-7-12)16(25-11)18(23)22(2)10-14-20-17(21-24-14)13-8-9-13/h3-7,13H,8-10H2,1-2H3
• InChIKey: JPDZDLRPQSMBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethyl-4-phenyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethyl-4-phenyl-1,3-thiazole-5-carboxamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethyl-4-phenyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.171736
• LogD (pH = 7.4): 3.1717494
• Log P: 3.1717496
• 摩尔折射率: 95.7065 cm^3
• 极化性: 36.777775 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.85
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5