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

• ChemBase编号: 355306
• 分子式: C24H20N4O3
• 平均质量: 412.4406
• 单一同位素质量: 412.15354052
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H20N4O3/c29-24(26-11-13-28-12-9-17-4-1-2-6-22(17)28)21-14-19(31-27-21)16-30-23-7-3-5-18-15-25-10-8-20(18)23/h1-10,12,14-15H,11,13,16H2,(H,26,29)
• InChIKey: SBXCEXGAMROPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.96
• LOG S: -6.55
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 116.4219 cm^3
• 极化性: 46.3627 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.161567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1387815
• LogD (pH = 7.4): 3.180157
• Log P: 3.1807241