2-(acetyloxy)-5-[(1E)-2-[(2-phenylethyl)carbamoyl]eth-1-en-1-yl]phenyl acetate

• ChemBase编号: 6356
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1ccc(CCNC(=O)/C=C/c2cc(OC(=O)C)c(OC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Oc1cc(/C=C/C(=O)NCCc2ccccc2)ccc1OC(=O)C
• InChI: InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+
• InChIKey: GARHCDOTUULBOQ-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetyloxy)-5-[(1E)-2-[(2-phenylethyl)carbamoyl]eth-1-en-1-yl]phenyl acetate
• IUPAC传统名: 2-(acetyloxy)-5-[(1E)-2-[(2-phenylethyl)carbamoyl]eth-1-en-1-yl]phenyl acetate
• 别名: 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE

登记号

• PubChem SID: 162103390
• PubChem CID: 11957394

理论计算性质

JChem

• Acid pKa: 15.167454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7804537
• LogD (pH = 7.4): 2.7804756
• Log P: 2.780476
• 摩尔折射率: 101.4112 cm^3
• 极化性: 39.02753 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.53
• LOG S: -5.71
• 溶解度: 7.17e-04 g/l

详细说明

DrugBank - DB08753

Drug information: experimental