4-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 730862
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H17ClN2O3/c18-16-4-2-1-3-14(16)11-15-12-19(9-10-23-15)17(21)13-5-7-20(22)8-6-13/h1-8,15H,9-12H2
• InChIKey: WMUKPYXONYOSGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}pyridin-1-ium-1-olate
• 别名: 2-(2-chlorobenzyl)-4-(1-oxidoisonicotinoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2518504
• LogD (pH = 7.4): 1.2518544
• Log P: 1.2518545
• 摩尔折射率: 89.0023 cm^3
• 极化性: 33.396107 Å^3
• 极化表面积: 56.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.83
• 极化表面积: 56.48 Å^2
• 可自由旋转的化学键: 3