2-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamido]-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 694371
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(c(NC(=O)C(Cn2ncnc2)C)cccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(C(Cn1cncn1)C)Nc1ccccc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C19H26N6O3/c1-15(12-25-14-20-13-22-25)18(26)23-17-5-3-2-4-16(17)19(27)21-6-7-24-8-10-28-11-9-24/h2-5,13-15H,6-12H2,1H3,(H,21,27)(H,23,26)
• InChIKey: MBPZWGWAGYMHDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.488668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.33369538
• LogD (pH = 7.4): 0.9154352
• Log P: 0.93133086
• 摩尔折射率: 118.84 cm^3
• 极化性: 39.828136 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.84
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8