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

• ChemBase编号: 852134
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: n1c(sc(c1C)C)CCNC(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C22H25N5O2S/c1-14-15(2)30-22(25-14)11-12-23-19(28)8-10-21-27-26-20(29-21)9-7-16-13-24-18-6-4-3-5-17(16)18/h3-6,13,24H,7-12H2,1-2H3,(H,23,28)
• InChIKey: HMAXTTVXRLJIDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.008297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2895882
• LogD (pH = 7.4): 2.2907429
• Log P: 2.2907577
• 摩尔折射率: 117.3818 cm^3
• 极化性: 45.06476 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -6.54
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9