(4Z)-4-(phenylmethylidene)-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-5-one

• ChemBase编号: 181976
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: C1(=N/C(=C\c2ccccc2)/C(=O)O1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1=N/C(=C\c2ccccc2)/C(=O)O1
• InChI: InChI=1S/C19H17NO5/c1-22-15-10-13(11-16(23-2)17(15)24-3)18-20-14(19(21)25-18)9-12-7-5-4-6-8-12/h4-11H,1-3H3/b14-9-
• InChIKey: YWBPSVGCDWIZBU-ZROIWOOFSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-4-(phenylmethylidene)-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-5-one
• IUPAC传统名: (4Z)-4-(phenylmethylidene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

登记号

• PubChem SID: 164237886
• PubChem CID: 1712682

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3673642
• LogD (pH = 7.4): 3.3673644
• Log P: 3.3673644
• 摩尔折射率: 93.2182 cm^3
• 极化性: 35.42707 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds