(2Z)-3-(3,4-dimethoxyphenyl)-N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}prop-2-enamide

• ChemBase编号: 182180
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: c1(C2(CNC(=O)/C=C\c3cc(c(cc3)OC)OC)CCCC2)cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)/C=C\C(=O)NCC1(CCCC1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H31NO5/c1-28-20-10-7-18(15-22(20)30-3)8-12-24(27)26-17-25(13-5-6-14-25)19-9-11-21(29-2)23(16-19)31-4/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,26,27)/b12-8-
• InChIKey: CWUZJSKGMDLVJD-WQLSENKSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-(3,4-dimethoxyphenyl)-N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}prop-2-enamide
• IUPAC传统名: (2Z)-3-(3,4-dimethoxyphenyl)-N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}prop-2-enamide

登记号

• PubChem SID: 164238090
• PubChem CID: 16395381

理论计算性质

• Acid pKa: 15.393449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.10357
• LogD (pH = 7.4): 4.103653
• Log P: 4.103654
• 摩尔折射率: 121.2687 cm^3
• 极化性: 46.876358 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 9
• 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