2-[1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylformamido]-2-(thiophen-2-yl)acetic acid

• ChemBase编号: 575574
• 分子式: C18H17NO5S
• 平均质量: 359.39628
• 单一同位素质量: 359.08274365
• SMILES: c1(C(=O)N(C(c2sccc2)C(=O)O)C)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(C(c1cccs1)C(=O)O)C
• InChI: InChI=1S/C18H17NO5S/c1-10-12-7-6-11(23-3)9-13(12)24-16(10)17(20)19(2)15(18(21)22)14-5-4-8-25-14/h4-9,15H,1-3H3,(H,21,22)
• InChIKey: LAYTZSYLKAKMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylformamido]-2-(thiophen-2-yl)acetic acid
• IUPAC传统名: [1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylformamido](thiophen-2-yl)acetic acid
• 别名: [[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl](methyl)amino](2-thienyl)acetic acid

理论计算性质

Provided by Chembridge

• LOG S: -3.64
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.13

JChem

• 摩尔折射率: 92.4852 cm^3
• 极化性: 36.15023 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.775251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3073045
• LogD (pH = 7.4): -0.24016666
• Log P: 3.033407