5-ethyl-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 425477
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(noc(c1)CC)C(=O)N(Cc1cnccc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCc1onc(c1)C(=O)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c1-2-18-12-21(25-28-18)22(27)26(15-16-6-5-10-23-13-16)11-9-17-14-24-20-8-4-3-7-19(17)20/h3-8,10,12-14,24H,2,9,11,15H2,1H3
• InChIKey: NNJIZFZURYILER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.155348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.290152
• LogD (pH = 7.4): 3.3614051
• Log P: 3.3624146
• 摩尔折射率: 108.5833 cm^3
• 极化性: 41.77085 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: 1.72
• LOG S: -2.1
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7