(2S)-3-(4-hydroxyphenyl)-2-{[4-(5-methylfuran-2-yl)phenyl]formamido}propanamide

• ChemBase编号: 474060
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(oc(cc1)C)c1ccc(C(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)cc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc(cc1)c1ccc(o1)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H20N2O4/c1-13-2-11-19(27-13)15-5-7-16(8-6-15)21(26)23-18(20(22)25)12-14-3-9-17(24)10-4-14/h2-11,18,24H,12H2,1H3,(H2,22,25)(H,23,26)/t18-/m0/s1
• InChIKey: KLCDLOUNTURMIZ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(4-hydroxyphenyl)-2-{[4-(5-methylfuran-2-yl)phenyl]formamido}propanamide
• IUPAC传统名: (2S)-3-(4-hydroxyphenyl)-2-{[4-(5-methylfuran-2-yl)phenyl]formamido}propanamide
• 别名: N-[4-(5-methyl-2-furyl)benzoyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.503954
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5471187
• LogD (pH = 7.4): 2.5437763
• Log P: 2.5471616
• 摩尔折射率: 101.7105 cm^3
• 极化性: 39.66725 Å^3
• 极化表面积: 105.56 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: 4
• 质子供体: 3
• Log P: 2.87
• LOG S: -3.73
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6