N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 631747
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(C(=O)N(Cc2nc3c(s2)cccc3)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C17H19N3O2S/c1-11(2)8-12-9-14(22-19-12)17(21)20(3)10-16-18-13-6-4-5-7-15(13)23-16/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: HLQYTCJSRBODJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-3-isobutyl-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0570927
• LogD (pH = 7.4): 3.0571434
• Log P: 3.0571442
• 摩尔折射率: 89.6276 cm^3
• 极化性: 35.01398 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: 2.3
• LOG S: -3.57
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5