2-ethyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 475464
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1cc2c([nH]1)ccc(c2)OC)C
• InChI: InChI=1S/C17H19N3O3/c1-4-15-19-10(2)16(23-15)17(21)18-9-12-7-11-8-13(22-3)5-6-14(11)20-12/h5-8,20H,4,9H2,1-3H3,(H,18,21)
• InChIKey: ZEGPDQLICVJWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.978273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4499897
• LogD (pH = 7.4): 1.4499903
• Log P: 1.4499904
• 摩尔折射率: 86.3189 cm^3
• 极化性: 33.670414 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: 1.36
• LOG S: -2.64
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5