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

• ChemBase编号: 651693
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(n(ccn1)C)CN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: CC(N(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)Cc1nccn1C)C
• InChI: InChI=1S/C23H28N6O2/c1-16(2)29(15-20-24-12-13-28(20)3)23(30)11-10-22-27-26-21(31-22)9-8-17-14-25-19-7-5-4-6-18(17)19/h4-7,12-14,16,25H,8-11,15H2,1-3H3
• InChIKey: FOAXSXXRIWCDBI-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}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

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): 1.1714038
• LogD (pH = 7.4): 1.7023256
• Log P: 1.7199863
• 摩尔折射率: 119.7418 cm^3
• 极化性: 46.021698 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -5.76
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 8