3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 543325
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1c[nH]c2c1cccc2)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H24N6O2/c1-30-20-9-5-4-8-19(20)27-21(30)12-13-25-22(31)10-11-23-28-29-24(32-23)14-16-15-26-18-7-3-2-6-17(16)18/h2-9,15,26H,10-14H2,1H3,(H,25,31)
• InChIKey: KJOMNRRNVOIDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.15232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7448674
• LogD (pH = 7.4): 1.9173385
• Log P: 1.9200996
• 摩尔折射率: 121.7318 cm^3
• 极化性: 48.08361 Å^3
• 极化表面积: 101.63 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: 6
• 质子供体: 2
• Log P: 0.22
• LOG S: -6.28
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 8