2,3-dimethyl-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-indole-7-carboxamide

• ChemBase编号: 366314
• 分子式: C30H28N4O3
• 平均质量: 492.56832
• 单一同位素质量: 492.21614078
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c2[nH]c(c(c2ccc1)C)C)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1cccc2c1[nH]c(c2C)C)C)Cc1ccccc1
• InChI: InChI=1S/C30H28N4O3/c1-18-19(2)32-28-22(18)13-9-14-24(28)29(36)31-17-26-20(3)37-30(34-26)23-12-7-8-15-25(23)33-27(35)16-21-10-5-4-6-11-21/h4-15,32H,16-17H2,1-3H3,(H,31,36)(H,33,35)
• InChIKey: LFPWARIJYOLSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-indole-7-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-indole-7-carboxamide
• 别名: 2,3-dimethyl-N-[(5-methyl-2-{2-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.577109
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.903522
• LogD (pH = 7.4): 4.903522
• Log P: 4.903525
• 摩尔折射率: 155.9465 cm^3
• 极化性: 55.83993 Å^3
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.65
• LOG S: -9.01
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 7