2-(1,2-benzoxazol-3-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 855698
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: n1c(c(sc1C)CNC(=O)Cc1noc2c1cccc2)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)Cc1noc2c1cccc2)C
• InChI: InChI=1S/C16H17N3O2S/c1-3-12-15(22-10(2)18-12)9-17-16(20)8-13-11-6-4-5-7-14(11)21-19-13/h4-7H,3,8-9H2,1-2H3,(H,17,20)
• InChIKey: MYMAILGVANBAQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2663107
• LogD (pH = 7.4): 2.26766
• Log P: 2.2676773
• 摩尔折射率: 84.7464 cm^3
• 极化性: 33.294617 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 1.65
• LOG S: -2.91
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5