(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase编号: 185335
• 分子式: C20H20O4
• 平均质量: 324.3704
• 单一同位素质量: 324.13615912
• SMILES: C\1(=C/c2c(c(OC)ccc2)OC)/C(=O)c2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CC/C(=C/c1cccc(c1OC)OC)/C2=O
• InChI: InChI=1S/C20H20O4/c1-22-16-9-10-17-13(12-16)7-8-14(19(17)21)11-15-5-4-6-18(23-2)20(15)24-3/h4-6,9-12H,7-8H2,1-3H3/b14-11-
• InChIKey: YJUDTUCXJPAKTO-KAMYIIQDSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC传统名: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

登记号

• PubChem SID: 164241245
• PubChem CID: 1794907

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8625574
• LogD (pH = 7.4): 3.8625574
• Log P: 3.8625574
• 摩尔折射率: 93.8627 cm^3
• 极化性: 35.759895 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 4
• 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