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

• ChemBase编号: 673357
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: c1(c(nc(o1)C)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)Cl)C)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2oc(nc2C)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H20ClN3O2/c1-12-18-10-17(23)9-16(11-24-22(27)21-13(2)25-14(3)28-21)20(18)26-19(12)15-7-5-4-6-8-15/h4-10,26H,11H2,1-3H3,(H,24,27)
• InChIKey: FNBIVMKBWSBABZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.884395
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6718163
• LogD (pH = 7.4): 3.671817
• Log P: 3.6718173
• 摩尔折射率: 110.211 cm^3
• 极化性: 43.880997 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 4.07
• LOG S: -5.54
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4