3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 553419
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: N1(C(c2nccs2)CCC1)C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1nccs1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N5O2S/c28-21(27-12-3-6-18(27)22-23-11-13-30-22)10-9-20-26-25-19(29-20)8-7-15-14-24-17-5-2-1-4-16(15)17/h1-2,4-5,11,13-14,18,24H,3,6-10,12H2
• InChIKey: MMHAHSNTSREDFH-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}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 3-[2-(5-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]propyl}-1,3,4-oxadiazol-2-yl)ethyl]-1H-indole

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): 2.1177788
• LogD (pH = 7.4): 2.1179419
• Log P: 2.1179438
• 摩尔折射率: 115.2176 cm^3
• 极化性: 44.50327 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -5.98
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7