N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 749894
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C22H23N5O2/c1-13-9-14(2)21-18(10-13)17(15(3)25-21)11-19(28)24-8-6-20-26-22(27-29-20)16-5-4-7-23-12-16/h4-5,7,9-10,12,25H,6,8,11H2,1-3H3,(H,24,28)
• InChIKey: OCCVDCRWDLYXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.3841505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.357515
• LogD (pH = 7.4): 3.3632276
• Log P: 3.363301
• 摩尔折射率: 122.9124 cm^3
• 极化性: 43.48132 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.72
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6