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

• ChemBase编号: 532827
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(C(=O)N(Cc2cnccc2)CCc2c[nH]c3c2cccc3)nocc1
• Canonical SMILES: O=C(c1ccon1)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c25-20(19-8-11-26-23-19)24(14-15-4-3-9-21-12-15)10-7-16-13-22-18-6-2-1-5-17(16)18/h1-6,8-9,11-13,22H,7,10,14H2
• InChIKey: MTRBDVYDTIDQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 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): 2.5680683
• LogD (pH = 7.4): 2.6393216
• Log P: 2.640331
• 摩尔折射率: 98.9096 cm^3
• 极化性: 38.163143 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.04
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6