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

• ChemBase编号: 435510
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H21N3O2/c1-14-9-10-19-18(11-14)15(2)21(23-19)22(26)25(3)13-17-12-20(24-27-17)16-7-5-4-6-8-16/h4-12,23H,13H2,1-3H3
• InChIKey: NCYZGIKJGHKQLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.358939
• LogD (pH = 7.4): 4.358939
• Log P: 4.3589396
• 摩尔折射率: 106.6725 cm^3
• 极化性: 42.153744 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 2.15
• LOG S: -3.65
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4