5-methoxy-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 579398
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H19N3O3/c1-24(13-17-12-19(23-27-17)14-6-4-3-5-7-14)21(25)20-11-15-10-16(26-2)8-9-18(15)22-20/h3-12,22H,13H2,1-2H3
• InChIKey: CZMFPMJLRKSHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-indole-2-carboxamide
• 别名: 5-methoxy-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.652638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.174425
• LogD (pH = 7.4): 3.1744232
• Log P: 3.1744254
• 摩尔折射率: 103.0533 cm^3
• 极化性: 41.113174 Å^3
• 极化表面积: 71.36 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: 1
• Log P: 1.15
• LOG S: -2.81
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5