4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

• ChemBase编号: 497188
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1c(noc1C)CN(Cc1ccc(C(=O)Nc2cc3c(NC(=O)C3)cc2)cc1)C
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C21H21N5O3/c1-13-22-19(25-29-13)12-26(2)11-14-3-5-15(6-4-14)21(28)23-17-7-8-18-16(9-17)10-20(27)24-18/h3-9H,10-12H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: XYOMQLLYJCGBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide
• IUPAC传统名: 4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(2-oxo-1,3-dihydroindol-5-yl)benzamide
• 别名: 4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.068494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0689807
• LogD (pH = 7.4): 2.3524327
• Log P: 2.3575628
• 摩尔折射率: 112.8412 cm^3
• 极化性: 40.61402 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.43
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6