ethyl 2-amino-7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

• ChemBase编号: 181738
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: C1(=C(OC2=C(C1c1cc(c(c(c1)OC)OC)OC)CCC(C2)(C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(N)OC2=C(C1c1cc(OC)c(c(c1)OC)OC)CCC(C2)(C)C
• InChI: InChI=1S/C23H31NO6/c1-7-29-22(25)19-18(13-10-15(26-4)20(28-6)16(11-13)27-5)14-8-9-23(2,3)12-17(14)30-21(19)24/h10-11,18H,7-9,12,24H2,1-6H3
• InChIKey: RRJLACOPSRNMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-4,5,6,8-tetrahydrochromene-3-carboxylate

登记号

• PubChem SID: 164237648
• PubChem CID: 3569286

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.162446
• LogD (pH = 7.4): 3.1647751
• Log P: 3.164805
• 摩尔折射率: 124.2744 cm^3
• 极化性: 44.335827 Å^3
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds