N-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 737385
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(C(=O)N(Cc2nc3c(s2)cccc3)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C16H17N3O2S/c1-4-13-17-10(2)15(21-13)16(20)19(3)9-14-18-11-7-5-6-8-12(11)22-14/h5-8H,4,9H2,1-3H3
• InChIKey: AGDJIABYNUJEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N,4-dimethyl-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): 2.0259156
• LogD (pH = 7.4): 2.0259664
• Log P: 2.0259671
• 摩尔折射率: 84.1861 cm^3
• 极化性: 33.09921 Å^3
• 极化表面积: 59.23 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: 2.33
• LOG S: -3.49
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4