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

• ChemBase编号: 354678
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c1-4-17-21-14(3)18(24-17)19(23)22(10-15-8-6-5-7-9-15)11-16-13(2)20-12-25-16/h5-9,12H,4,10-11H2,1-3H3
• InChIKey: HCAWJOFAKBYQSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4594119
• LogD (pH = 7.4): 2.4596472
• Log P: 2.45965
• 摩尔折射率: 97.985 cm^3
• 极化性: 36.94094 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6