ethyl 2-amino-1-{2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

• ChemBase编号: 195010
• 分子式: C29H34N4O4
• 平均质量: 502.60466
• 单一同位素质量: 502.25800559
• SMILES: n1(c(c(c2c1nc1c(n2)cccc1)C(=O)OCC)N)CCC1(c2ccc(cc2)OC)CC(OCC1)(C)C
• Canonical SMILES: CCOC(=O)c1c(N)n(c2c1nc1ccccc1n2)CCC1(CCOC(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C29H34N4O4/c1-5-36-27(34)23-24-26(32-22-9-7-6-8-21(22)31-24)33(25(23)30)16-14-29(15-17-37-28(2,3)18-29)19-10-12-20(35-4)13-11-19/h6-13H,5,14-18,30H2,1-4H3
• InChIKey: MXSILGUOIWSSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-1-{2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
• IUPAC传统名: ethyl 2-amino-1-{2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}pyrrolo[2,3-b]quinoxaline-3-carboxylate

登记号

• PubChem SID: 164250920
• PubChem CID: 3807511

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.406863
• LogD (pH = 7.4): 5.4072075
• Log P: 5.4072123
• 摩尔折射率: 141.8036 cm^3
• 极化性: 56.50263 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds