(2Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide

• ChemBase编号: 5204
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: CCOc1cc(ccc1)c1ccc(cc1)NC(=O)/C(=C(/C)\O)/C#N
• Canonical SMILES: CCOc1cccc(c1)c1ccc(cc1)NC(=O)/C(=C(\O)/C)/C#N
• InChI: InChI=1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13-
• InChIKey: RPILZQUCBKIPAZ-AQTBWJFISA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide
• IUPAC传统名: (2Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide
• 别名: (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide

登记号

• PubChem SID: 160968634; 99444032
• PubChem CID: 42617954; 54727985

理论计算性质

JChem

• Acid pKa: 6.3859844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0543265
• LogD (pH = 7.4): 2.0545669
• Log P: 3.1073968
• 摩尔折射率: 94.7671 cm^3
• 极化性: 36.259396 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.6
• LOG S: -4.77
• 溶解度: 5.43e-03 g/l

详细说明

DrugBank - DB07561

Drug information: experimental