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

• ChemBase编号: 184851
• 分子式: C25H31NO6
• 平均质量: 441.51674
• 单一同位素质量: 441.21513772
• SMILES: c1(C2(CNC(=O)/C=C\c3cc(c(cc3)OC)OC)CCOCC2)cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)/C=C\C(=O)NCC1(CCOCC1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H31NO6/c1-28-20-8-5-18(15-22(20)30-3)6-10-24(27)26-17-25(11-13-32-14-12-25)19-7-9-21(29-2)23(16-19)31-4/h5-10,15-16H,11-14,17H2,1-4H3,(H,26,27)/b10-6-
• InChIKey: GCVMEXSUEGULKU-POHAHGRESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240761
• PubChem CID: 16396103

理论计算性质

• Acid pKa: 15.328547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.855642
• LogD (pH = 7.4): 2.8557253
• Log P: 2.8557262
• 摩尔折射率: 123.4182 cm^3
• 极化性: 47.575893 Å^3
• 极化表面积: 75.25 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