3-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 536636
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(nc(no1)CN1C(c2nc3c(s2)cccc3)CCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1onc(n1)CN1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C17H19N5O2S/c1-21(2)17(23)15-19-14(20-24-15)10-22-9-5-7-12(22)16-18-11-6-3-4-8-13(11)25-16/h3-4,6,8,12H,5,7,9-10H2,1-2H3
• InChIKey: KQOCUIPKVBOJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.287698
• LogD (pH = 7.4): 2.3731298
• Log P: 2.3743353
• 摩尔折射率: 95.3731 cm^3
• 极化性: 36.88266 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4