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

• ChemBase编号: 380272
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(nc(sc1C)C)C(NC(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(NC(c1nc(sc1C)C)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N5O2S/c1-13(22-14(2)30-15(3)25-22)24-19(28)9-11-21-27-26-20(29-21)10-8-16-12-23-18-7-5-4-6-17(16)18/h4-7,12-13,23H,8-11H2,1-3H3,(H,24,28)
• InChIKey: FNSRVDDJVCDAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-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: 13.137412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6191914
• LogD (pH = 7.4): 2.6224666
• Log P: 2.6225092
• 摩尔折射率: 117.1763 cm^3
• 极化性: 45.06451 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 1.39
• LOG S: -6.5
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8