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

• ChemBase编号: 855413
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n1c(noc1CN(C(=O)CCc1nc2c(s1)cccc2)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H17N5O2S/c1-24(12-16-22-19(23-26-16)14-7-4-5-11-20-14)18(25)10-9-17-21-13-6-2-3-8-15(13)27-17/h2-8,11H,9-10,12H2,1H3
• InChIKey: YCBHBGBDEPFNMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.970034
• LogD (pH = 7.4): 2.9701364
• Log P: 2.9701378
• 摩尔折射率: 111.5162 cm^3
• 极化性: 40.135082 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.07
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6