3-hydroxy-N,N-bis(2-hydroxyethyl)naphthalene-2-carboxamide

• ChemBase编号: 111968
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: OCCN(CCO)C(=O)c1cc2c(cccc2)cc1O
• Canonical SMILES: OCCN(C(=O)c1cc2ccccc2cc1O)CCO
• InChI: InChI=1S/C15H17NO4/c17-7-5-16(6-8-18)15(20)13-9-11-3-1-2-4-12(11)10-14(13)19/h1-4,9-10,17-19H,5-8H2
• InChIKey: AWOGQGYSUKXISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N,N-bis(2-hydroxyethyl)naphthalene-2-carboxamide
• IUPAC传统名: 3-hydroxy-N,N-bis(2-hydroxyethyl)naphthalene-2-carboxamide
• 别名: 2-HYDROXY-3-NAPHTHOIC ACID DIETHANOLAMIDE

登记号

• CAS号: 10089-93-7
• PubChem SID: 162097487
• PubChem CID: 82344

理论计算性质

• Acid pKa: 7.9455
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.225403
• LogD (pH = 7.4): 1.1190397
• Log P: 1.2269456
• 摩尔折射率: 75.9455 cm^3
• 极化性: 29.870058 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true