1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 665869
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1CCn2c(C1CC)ccc2
• InChI: InChI=1S/C23H28N4O3/c1-3-19-20-5-4-14-26(20)15-16-27(19)23(28)13-12-22-25-24-21(30-22)11-8-17-6-9-18(29-2)10-7-17/h4-7,9-10,14,19H,3,8,11-13,15-16H2,1-2H3
• InChIKey: IRBDUBRRAFBKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 1-ethyl-2-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.502931
• LogD (pH = 7.4): 2.5029314
• Log P: 2.5029314
• 摩尔折射率: 115.2794 cm^3
• 极化性: 43.59399 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 1.12
• LOG S: -5.03
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6