N-({3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 337106
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCC1ON=C(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)CNC(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N3O3/c1-15-21(20-5-3-4-6-22(20)25-15)13-23(27)24-14-19-12-17(26-29-19)11-16-7-9-18(28-2)10-8-16/h3-10,19,25H,11-14H2,1-2H3,(H,24,27)
• InChIKey: RVSPBYVMDIDVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-({3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-{[3-(4-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.421285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.313642
• LogD (pH = 7.4): 3.3229043
• Log P: 3.3230236
• 摩尔折射率: 111.8461 cm^3
• 极化性: 44.195686 Å^3
• 极化表面积: 75.71 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: 2
• Log P: 3.2
• LOG S: -5.31
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6