4-[(2-hydroxyethyl)(methyl)amino]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

• ChemBase编号: 360580
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(noc1CN(C(=O)c1ccc(N(CCO)C)cc1)C)c1ccccc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N(Cc1onc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C20H22N4O3/c1-23(12-13-25)17-10-8-16(9-11-17)20(26)24(2)14-18-21-19(22-27-18)15-6-4-3-5-7-15/h3-11,25H,12-14H2,1-2H3
• InChIKey: ZHAZYQFDVJURQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)(methyl)amino]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)(methyl)amino]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• 别名: 4-[(2-hydroxyethyl)(methyl)amino]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8004158
• LogD (pH = 7.4): 2.8005073
• Log P: 2.8005083
• 摩尔折射率: 115.6175 cm^3
• 极化性: 39.109 Å^3
• 极化表面积: 82.7 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: 1
• Log P: 2.3
• LOG S: -3.84
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7