2-ethyl-4-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 637962
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H23N3O2/c1-6-16-21-13(5)18(24-16)19(23)20-9-14-7-10(2)8-15-11(3)12(4)22-17(14)15/h7-8,22H,6,9H2,1-5H3,(H,20,23)
• InChIKey: IHMAMLWWSDELIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.887833
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.914064
• LogD (pH = 7.4): 2.9140644
• Log P: 2.9140646
• 摩尔折射率: 95.2103 cm^3
• 极化性: 36.440918 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.98
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4