N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 404309
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1nc2c(s1)CCCC2)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H22N4O2S/c1-10(2)14-18-13(19-22-14)8-9-20(3)16(21)15-17-11-6-4-5-7-12(11)23-15/h10H,4-9H2,1-3H3
• InChIKey: VUXPYLNTWKFGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2745907
• LogD (pH = 7.4): 3.2745917
• Log P: 3.2745917
• 摩尔折射率: 89.6928 cm^3
• 极化性: 33.19086 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.76
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5