N-(1,3-benzothiazol-2-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

• ChemBase编号: 604305
• 分子式: C24H23N5O2S
• 平均质量: 445.53672
• 单一同位素质量: 445.157246
• SMILES: c1(nc2c(s1)cccc2)CN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23N5O2S/c1-29(15-23-26-19-8-4-5-9-20(19)32-23)24(30)13-12-22-28-27-21(31-22)11-10-16-14-25-18-7-3-2-6-17(16)18/h2-9,14,25H,10-13,15H2,1H3
• InChIKey: FSNOUOOMXQSXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9815724
• LogD (pH = 7.4): 2.9816227
• Log P: 2.9816232
• 摩尔折射率: 123.7936 cm^3
• 极化性: 49.06121 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -6.45
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8