3-[1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid

• ChemBase编号: 846133
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1cnccc1)CCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1cccnc1)CCC(=O)O
• InChI: InChI=1S/C20H20N2O5/c1-13-16-6-5-15(26-2)10-17(16)27-19(13)20(25)22(9-7-18(23)24)12-14-4-3-8-21-11-14/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,23,24)
• InChIKey: UDOTUKFRSFPTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid
• IUPAC传统名: 3-[1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid
• 别名: N-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-N-(3-pyridinylmethyl)-beta-alanine

理论计算性质

JChem

• Acid pKa: 4.216951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74198
• LogD (pH = 7.4): -0.9490996
• Log P: 1.063385
• 摩尔折射率: 98.3925 cm^3
• 极化性: 38.410957 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.36
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 7