3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,2-oxazol-5-ylmethyl)propanamide

• ChemBase编号: 760138
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCc1oncc1)Cc1ccccc1
• Canonical SMILES: O=C(CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1ccno1
• InChI: InChI=1S/C23H23N3O3/c1-26-20-10-6-5-9-19(20)23(22(26)28,15-17-7-3-2-4-8-17)13-11-21(27)24-16-18-12-14-25-29-18/h2-10,12,14H,11,13,15-16H2,1H3,(H,24,27)
• InChIKey: RZEYEOGOUJZYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,2-oxazol-5-ylmethyl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1,2-oxazol-5-ylmethyl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(isoxazol-5-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.614422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6081378
• LogD (pH = 7.4): 2.6081378
• Log P: 2.608138
• 摩尔折射率: 109.9907 cm^3
• 极化性: 41.901268 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 2.18
• LOG S: -3.9
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7