N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 438415
• 分子式: C17H15N3OS
• 平均质量: 309.3855
• 单一同位素质量: 309.09358312
• SMILES: c1(nc2c(s1)cccc2)C(=O)N(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nc2c(s1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C17H15N3OS/c1-2-10-20(12-13-6-5-9-18-11-13)17(21)16-19-14-7-3-4-8-15(14)22-16/h2-9,11H,1,10,12H2
• InChIKey: ZHMMEKWKCQPISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide
• 别名: N-allyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.954809
• LogD (pH = 7.4): 3.0260503
• Log P: 3.0270596
• 摩尔折射率: 87.0961 cm^3
• 极化性: 34.298073 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.68
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5