N,N-bis(2-hydroxyethyl)-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 707497
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: C(=O)(c1cc2cc(oc2cc1)C)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)cc(o2)C)CCO
• InChI: InChI=1S/C14H17NO4/c1-10-8-12-9-11(2-3-13(12)19-10)14(18)15(4-6-16)5-7-17/h2-3,8-9,16-17H,4-7H2,1H3
• InChIKey: PRGWXEBJFGPSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(2-hydroxyethyl)-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N,N-bis(2-hydroxyethyl)-2-methyl-1-benzofuran-5-carboxamide
• 别名: N,N-bis(2-hydroxyethyl)-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.272477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24971886
• LogD (pH = 7.4): 0.24971893
• Log P: 0.24971893
• 摩尔折射率: 71.5052 cm^3
• 极化性: 27.91195 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -1.2
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5