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

• ChemBase编号: 535191
• 分子式: C21H18ClN3O2
• 平均质量: 379.83952
• 单一同位素质量: 379.10875451
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1c(nco1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2ocnc2C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C21H18ClN3O2/c1-12-17-9-16(22)8-15(10-23-21(26)20-13(2)24-11-27-20)19(17)25-18(12)14-6-4-3-5-7-14/h3-9,11,25H,10H2,1-2H3,(H,23,26)
• InChIKey: GDCBVLFLDQPLOS-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]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.018034
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5487523
• LogD (pH = 7.4): 3.5487432
• Log P: 3.5487525
• 摩尔折射率: 105.7703 cm^3
• 极化性: 42.114624 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: 4.39
• LOG S: -5.71
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4