4-[(1E)-2-[(2-hydroxyethyl)carbamoyl]-2-(phenylformamido)eth-1-en-1-yl]phenyl acetate

• ChemBase编号: 183196
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: C(=C\c1ccc(OC(=O)C)cc1)(/NC(=O)c1ccccc1)\C(=O)NCCO
• Canonical SMILES: OCCNC(=O)/C(=C\c1ccc(cc1)OC(=O)C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C20H20N2O5/c1-14(24)27-17-9-7-15(8-10-17)13-18(20(26)21-11-12-23)22-19(25)16-5-3-2-4-6-16/h2-10,13,23H,11-12H2,1H3,(H,21,26)(H,22,25)/b18-13+
• InChIKey: JVYVMEJULIKIFM-QGOAFFKASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-2-[(2-hydroxyethyl)carbamoyl]-2-(phenylformamido)eth-1-en-1-yl]phenyl acetate
• IUPAC传统名: 4-[(1E)-2-[(2-hydroxyethyl)carbamoyl]-2-(phenylformamido)eth-1-en-1-yl]phenyl acetate

登记号

• PubChem SID: 164239106
• PubChem CID: 5341103

理论计算性质

• 极化性: 38.068897 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.229279
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9871571
• LogD (pH = 7.4): 0.9871605
• Log P: 0.9871611
• 摩尔折射率: 100.9427 cm^3

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds