N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 774856
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)c1ccccc1
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-13-9-17(11-24-23(28)22-19(12-27)15(3)29-26-22)21-18(10-13)14(2)20(25-21)16-7-5-4-6-8-16/h4-10,25,27H,11-12H2,1-3H3,(H,24,28)
• InChIKey: NCKRITLWEVTXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.22907
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6474738
• LogD (pH = 7.4): 3.647468
• Log P: 3.6474738
• 摩尔折射率: 113.8639 cm^3
• 极化性: 44.485065 Å^3
• 极化表面积: 91.15 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: 3
• Log P: 2.84
• LOG S: -4.46
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5