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

• ChemBase编号: 724428
• 分子式: C18H19NO3S
• 平均质量: 329.41336
• 单一同位素质量: 329.10856447
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCO)c1cc2cc(oc2cc1)C
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)cc(o2)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H19NO3S/c1-12-9-15-10-14(4-6-17(15)22-12)18(21)19(7-8-20)11-16-5-3-13(2)23-16/h3-6,9-10,20H,7-8,11H2,1-2H3
• InChIKey: OSJCNAPKTSZNJZ-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-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzofuran-5-carboxamide
• 别名: N-(2-hydroxyethyl)-2-methyl-N-[(5-methyl-2-thienyl)methyl]-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572907
• 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: 35.44812 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