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

• ChemBase编号: 445915
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(C(=O)N(Cc2cnccc2)CCc2c[nH]c3c2cccc3)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-15-11-20(27-24-15)21(26)25(14-16-5-4-9-22-12-16)10-8-17-13-23-19-7-3-2-6-18(17)19/h2-7,9,11-13,23H,8,10,14H2,1H3
• InChIKey: YLYQLGLDPLLIAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.155348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2335885
• LogD (pH = 7.4): 2.3048425
• Log P: 2.305852
• 摩尔折射率: 103.7506 cm^3
• 极化性: 39.925365 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.37
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6