N-(1,3-benzothiazol-2-yl)-3-{ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}propanamide

• ChemBase编号: 668527
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CCN(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)CCC(=O)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H19N5O2S/c1-3-21(10-14-17-11(2)23-20-14)9-8-15(22)19-16-18-12-6-4-5-7-13(12)24-16/h4-7H,3,8-10H2,1-2H3,(H,18,19,22)
• InChIKey: BYZPXDKWHIIAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-yl)-3-{ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}propanamide
• IUPAC传统名: N-(1,3-benzothiazol-2-yl)-3-{ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}propanamide
• 别名: N-1,3-benzothiazol-2-yl-3-{ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 10.7204895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8578469
• LogD (pH = 7.4): 2.7047925
• Log P: 2.7398105
• 摩尔折射率: 93.5221 cm^3
• 极化性: 35.887783 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.91
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7