5-methoxy-3-methyl-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 413284
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NCC1ON=C(C1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NCC1ON=C(C1)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-10(2)16-8-13(24-21-16)9-19-18(22)17-11(3)14-7-12(23-4)5-6-15(14)20-17/h5-7,10,13,20H,8-9H2,1-4H3,(H,19,22)
• InChIKey: PYKASQXQCHOBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
• 别名: N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.82895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9755123
• LogD (pH = 7.4): 2.9857693
• Log P: 2.9859018
• 摩尔折射率: 92.0432 cm^3
• 极化性: 36.230305 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5