N,3-dimethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 602747
• 分子式: C20H17N3O3S
• 平均质量: 379.43228
• 单一同位素质量: 379.09906242
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N(Cc1nc(sc1)c1ccccc1)C)c2)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(C)c(=O)o2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N3O3S/c1-22(11-15-12-27-18(21-15)13-6-4-3-5-7-13)19(24)14-8-9-17-16(10-14)23(2)20(25)26-17/h3-10,12H,11H2,1-2H3
• InChIKey: ISKYQSBXJFOTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N,3-dimethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
• 别名: N,3-dimethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9830854
• LogD (pH = 7.4): 2.9831917
• Log P: 2.9831932
• 摩尔折射率: 112.6523 cm^3
• 极化性: 39.31625 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.93
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4