N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 497441
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-14-9-10-15(2)22-21(14)19(16(3)25-22)11-20(27)24-12-18-13-28-23(26-18)17-7-5-4-6-8-17/h4-10,13,25H,11-12H2,1-3H3,(H,24,27)
• InChIKey: QKLXTGXREPKTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.222728
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1254992
• LogD (pH = 7.4): 4.1255
• Log P: 4.1255
• 摩尔折射率: 120.3045 cm^3
• 极化性: 43.432156 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -5.18
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5