N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 509266
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1cc2nc(sc2cc1)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C17H21N5O2S/c1-11(16-21-18-10-22(16)7-4-8-24-3)19-17(23)13-5-6-15-14(9-13)20-12(2)25-15/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,23)
• InChIKey: DNLWWDMBPOYJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-benzothiazole-5-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.538589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8347073
• LogD (pH = 7.4): 0.83499163
• Log P: 0.83499527
• 摩尔折射率: 97.9546 cm^3
• 极化性: 37.422634 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.62
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7