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

• ChemBase编号: 507890
• 分子式: C25H25ClN4O2
• 平均质量: 448.9446
• 单一同位素质量: 448.16660374
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2c[nH]c3c2cccc3)CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H25ClN4O2/c26-21-7-3-1-5-19(21)18-13-14-30(16-18)25(31)12-11-24-29-28-23(32-24)10-9-17-15-27-22-8-4-2-6-20(17)22/h1-8,15,18,27H,9-14,16H2
• InChIKey: RMNMGTAYTWSHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 3-[2-(5-{3-[3-(2-chlorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-1,3,4-oxadiazol-2-yl)ethyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5523765
• LogD (pH = 7.4): 3.5523767
• Log P: 3.5523767
• 摩尔折射率: 125.6957 cm^3
• 极化性: 48.582268 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -7.18
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7