2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-4-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}quinazoline

• ChemBase编号: 194644
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: c1(N2C3CC(C2)(CC(C3)(C)C)C)nc(nc2c1cc(c(c2)OCC)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOc1cc2nc(nc(c2cc1OC)N1CC2(CC1CC(C2)(C)C)C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C29H37N3O4/c1-8-36-25-13-21-20(12-24(25)35-7)27(32-17-29(4)15-19(32)14-28(2,3)16-29)31-26(30-21)18-9-10-22(33-5)23(11-18)34-6/h9-13,19H,8,14-17H2,1-7H3
• InChIKey: QYICTIBSWPYCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-4-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}quinazoline
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-4-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}quinazoline

登记号

• PubChem SID: 164250554
• PubChem CID: 3727348

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 6.1764574
• LogD (pH = 7.4): 6.4674363
• Log P: 6.472783
• 摩尔折射率: 152.1301 cm^3
• 极化性: 56.33535 Å^3
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 7
• 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