(2Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-phenylphenyl)prop-2-enamide

• ChemBase编号: 5796
• 分子式: C19H16N2O2
• 平均质量: 304.34254
• 单一同位素质量: 304.12117776
• SMILES: C1CC1/C(=C(\C#N)/C(=O)Nc1ccc(cc1)c1ccccc1)/O
• Canonical SMILES: N#C/C(=C(\C1CC1)/O)/C(=O)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/b18-17-
• InChIKey: CAGGGMPTWTUYHZ-ZCXUNETKSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-phenylphenyl)prop-2-enamide
• IUPAC传统名: (2Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-phenylphenyl)prop-2-enamide
• 别名: (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

登记号

• PubChem SID: 99444640; 160969223
• PubChem CID: 42617941; 54723327

理论计算性质

JChem

• Acid pKa: 6.009849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2150834
• LogD (pH = 7.4): 1.9276812
• Log P: 3.3320293
• 摩尔折射率: 90.7487 cm^3
• 极化性: 34.86924 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.43
• LOG S: -4.56
• 溶解度: 8.32e-03 g/l

详细说明

DrugBank - DB08169

Drug information: experimental