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

• ChemBase编号: 650985
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-15-17-10-6-7-11-18(17)23-19(15)12-25(2)22(26)20-13-28-21(24-20)14-27-16-8-4-3-5-9-16/h3-11,13,23H,12,14H2,1-2H3
• InChIKey: YJXIKRBPDSMMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.495606
• LogD (pH = 7.4): 3.495606
• Log P: 3.495606
• 摩尔折射率: 106.2878 cm^3
• 极化性: 41.496464 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.47
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6