3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide

• ChemBase编号: 389168
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCc1noc(c1)c1ccccc1)cccc2
• InChI: InChI=1S/C21H20N4O3/c26-14-20-23-17-8-4-5-9-18(17)25(20)11-10-21(27)22-13-16-12-19(28-24-16)15-6-2-1-3-7-15/h1-9,12,26H,10-11,13-14H2,(H,22,27)
• InChIKey: GGFCHRUHVDGGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[(5-phenylisoxazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.70021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6084459
• LogD (pH = 7.4): 1.6577733
• Log P: 1.6584431
• 摩尔折射率: 104.0571 cm^3
• 极化性: 42.212067 Å^3
• 极化表面积: 93.18 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 7