N-(2-hydroxyethyl)-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzofuran-7-carboxamide

• ChemBase编号: 436693
• 分子式: C18H19NO3S
• 平均质量: 329.41336
• 单一同位素质量: 329.10856447
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCO)c2oc(cc2ccc1)C
• Canonical SMILES: OCCN(C(=O)c1cccc2c1oc(c2)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H19NO3S/c1-12-10-14-4-3-5-16(17(14)22-12)18(21)19(8-9-20)11-15-7-6-13(2)23-15/h3-7,10,20H,8-9,11H2,1-2H3
• InChIKey: QNZVODBAEOIKNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzofuran-7-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzofuran-7-carboxamide
• 别名: N-(2-hydroxyethyl)-2-methyl-N-[(5-methyl-2-thienyl)methyl]-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572906
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2230363
• LogD (pH = 7.4): 3.2230363
• Log P: 3.2230363
• 摩尔折射率: 91.7717 cm^3
• 极化性: 35.453087 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.97
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5