1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 546094
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: N1(C(=O)CCCn2ncnc2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)CCCn1cncn1
• InChI: InChI=1S/C17H21ClN4O2/c18-16-5-2-1-4-14(16)10-15-11-21(8-9-24-15)17(23)6-3-7-22-13-19-12-20-22/h1-2,4-5,12-13,15H,3,6-11H2
• InChIKey: QXQSXVSWYGEGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 2-(2-chlorobenzyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8168534
• LogD (pH = 7.4): 1.8170955
• Log P: 1.8170986
• 摩尔折射率: 104.2072 cm^3
• 极化性: 35.498955 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.36
• LOG S: -3.53
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6