2-methoxy-N-{3-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamido]phenyl}benzamide

• ChemBase编号: 611022
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(NC(=O)CCc2n(cnn2)C)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)CCc1nncn1C
• InChI: InChI=1S/C20H21N5O3/c1-25-13-21-24-18(25)10-11-19(26)22-14-6-5-7-15(12-14)23-20(27)16-8-3-4-9-17(16)28-2/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: WBJBYGSIYYEMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{3-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamido]phenyl}benzamide
• IUPAC传统名: 2-methoxy-N-{3-[3-(4-methyl-1,2,4-triazol-3-yl)propanamido]phenyl}benzamide
• 别名: 2-methoxy-N-(3-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.045596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4342692
• LogD (pH = 7.4): 1.43444
• Log P: 1.4344431
• 摩尔折射率: 109.7337 cm^3
• 极化性: 39.48555 Å^3
• 极化表面积: 98.14 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: 0.29
• LOG S: -3.53
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7