N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 588092
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCc1noc(c1)C)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C20H21N5O3/c1-13-8-15(23-28-13)9-21-19(26)16-4-3-5-17-18(16)11-25(20(17)27)7-6-14-10-24(2)12-22-14/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,21,26)
• InChIKey: ZKXYJCCEHOCQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[2-(1-methylimidazol-4-yl)ethyl]-1-oxo-3H-isoindole-4-carboxamide
• 别名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(5-methylisoxazol-3-yl)methyl]-1-oxoisoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.963129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.106703945
• LogD (pH = 7.4): 0.57737803
• Log P: 0.61499745
• 摩尔折射率: 104.7829 cm^3
• 极化性: 38.19015 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.67
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6