4-chloro-2-hydroxy-N-[(4-methyloxan-4-yl)methyl]benzamide

• ChemBase编号: 396805
• 分子式: C14H18ClNO3
• 平均质量: 283.75062
• 单一同位素质量: 283.09752112
• SMILES: c1(C(=O)NCC2(CCOCC2)C)c(cc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)NCC1(C)CCOCC1
• InChI: InChI=1S/C14H18ClNO3/c1-14(4-6-19-7-5-14)9-16-13(18)11-3-2-10(15)8-12(11)17/h2-3,8,17H,4-7,9H2,1H3,(H,16,18)
• InChIKey: JDSVIYHOEZDQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-hydroxy-N-[(4-methyloxan-4-yl)methyl]benzamide
• IUPAC传统名: 4-chloro-2-hydroxy-N-[(4-methyloxan-4-yl)methyl]benzamide
• 别名: 4-chloro-2-hydroxy-N-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.452427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7930474
• LogD (pH = 7.4): 2.525171
• Log P: 2.7978292
• 摩尔折射率: 74.5104 cm^3
• 极化性: 28.538607 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3