N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide

• ChemBase编号: 464954
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: O=C(N(Cc1c(C)onc1C)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N3O3S/c1-10-13(11(2)22-17-10)8-18(3)15(20)9-19-16(21)12-6-4-5-7-14(12)23-19/h4-7H,8-9H2,1-3H3
• InChIKey: QGRSENQWYRHYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.013664
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1199086
• LogD (pH = 7.4): 1.1199507
• Log P: 1.1199511
• 摩尔折射率: 87.9012 cm^3
• 极化性: 33.197197 Å^3
• 极化表面积: 66.65 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: 1.37
• LOG S: -2.79
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4