6-ethoxy-4-methyl-2-{4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl}quinazoline

• ChemBase编号: 350731
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2c(c(c(cc2)OC)OC)OC)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C26H34N4O4/c1-6-34-20-9-10-22-21(16-20)18(2)27-26(28-22)30-13-7-12-29(14-15-30)17-19-8-11-23(31-3)25(33-5)24(19)32-4/h8-11,16H,6-7,12-15,17H2,1-5H3
• InChIKey: TXPQLUCCILZDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-{4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl}quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-{4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl}quinazoline
• 别名: 6-ethoxy-4-methyl-2-[4-(2,3,4-trimethoxybenzyl)-1,4-diazepan-1-yl]quinazoline

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.5813224
• LogD (pH = 7.4): 3.2698958
• Log P: 3.700938
• 摩尔折射率: 133.8961 cm^3
• 极化性: 52.300255 Å^3
• 极化表面积: 69.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.21
• 极化表面积: 69.18 Å^2
• 可自由旋转的化学键: 3