3-[1-(2-methyl-1-benzofuran-5-yl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid

• ChemBase编号: 499643
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: C(=O)(N(Cc1cnccc1)CCC(=O)O)c1cc2cc(oc2cc1)C
• Canonical SMILES: OC(=O)CCN(C(=O)c1ccc2c(c1)cc(o2)C)Cc1cccnc1
• InChI: InChI=1S/C19H18N2O4/c1-13-9-16-10-15(4-5-17(16)25-13)19(24)21(8-6-18(22)23)12-14-3-2-7-20-11-14/h2-5,7,9-11H,6,8,12H2,1H3,(H,22,23)
• InChIKey: CRZZTISZDTUGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-1-benzofuran-5-yl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid
• IUPAC传统名: 3-[1-(2-methyl-1-benzofuran-5-yl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid
• 别名: N-[(2-methyl-1-benzofuran-5-yl)carbonyl]-N-(3-pyridinylmethyl)-beta-alanine

理论计算性质

JChem

• Acid pKa: 4.2407146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6909605
• LogD (pH = 7.4): -1.0038909
• Log P: 1.0087905
• 摩尔折射率: 92.1603 cm^3
• 极化性: 35.872932 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.6
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6