N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 402675
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(cc(no1)C(C)C)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C17H19N3O3/c1-10(2)15-8-16(23-20-15)17(21)18-9-12-6-11-7-13(22-3)4-5-14(11)19-12/h4-8,10,19H,9H2,1-3H3,(H,18,21)
• InChIKey: OBOYZHDVJXNVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.516519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2925649
• LogD (pH = 7.4): 2.2925365
• Log P: 2.292566
• 摩尔折射率: 87.1853 cm^3
• 极化性: 33.747047 Å^3
• 极化表面积: 80.15 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: 1.79
• LOG S: -3.01
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5