2-methyl-N-{[4-(morpholin-4-yl)phenyl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 550066
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1cnn(c1)CC(C(=O)NCc1ccc(N2CCOCC2)cc1)C
• Canonical SMILES: CC(C(=O)NCc1ccc(cc1)N1CCOCC1)Cn1ncnc1
• InChI: InChI=1S/C17H23N5O2/c1-14(11-22-13-18-12-20-22)17(23)19-10-15-2-4-16(5-3-15)21-6-8-24-9-7-21/h2-5,12-14H,6-11H2,1H3,(H,19,23)
• InChIKey: OBZNLGOGLSNTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(morpholin-4-yl)phenyl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: 2-methyl-N-{[4-(morpholin-4-yl)phenyl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: 2-methyl-N-[4-(4-morpholinyl)benzyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.279025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0030513
• LogD (pH = 7.4): 1.0033152
• Log P: 1.0033185
• 摩尔折射率: 104.3286 cm^3
• 极化性: 34.747265 Å^3
• 极化表面积: 72.28 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: 1.03
• LOG S: -2.84
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6