N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 327797
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(cc(no1)C(C)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-12(2)15-9-16(23-20-15)18(22)21(3)10-14-11-24-17(19-14)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3
• InChIKey: SCZMBYXOTQQENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4200766
• LogD (pH = 7.4): 3.4201837
• Log P: 3.420185
• 摩尔折射率: 104.4426 cm^3
• 极化性: 35.93024 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.23
• LOG S: -3.59
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5