3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

• ChemBase编号: 421129
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCCCc1scnc1C
• InChI: InChI=1S/C22H25N5O2S/c1-15-19(30-14-25-15)7-4-12-23-20(28)9-11-22-27-26-21(29-22)10-8-16-13-24-18-6-3-2-5-17(16)18/h2-3,5-6,13-14,24H,4,7-12H2,1H3,(H,23,28)
• InChIKey: QYXFJQVGTKFCIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.95878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2000508
• LogD (pH = 7.4): 2.2003827
• Log P: 2.200387
• 摩尔折射率: 117.5932 cm^3
• 极化性: 45.14376 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -6.22
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 10