6-ethoxy-4-methyl-2-{4-[(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl}quinazoline

• ChemBase编号: 354283
• 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(cc(c(c2)OC)OC)OC)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C26H34N4O4/c1-6-34-20-8-9-22-21(15-20)18(2)27-26(28-22)30-11-7-10-29(12-13-30)17-19-14-24(32-4)25(33-5)16-23(19)31-3/h8-9,14-16H,6-7,10-13,17H2,1-5H3
• InChIKey: GOOXVVNVVAFCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-{4-[(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl}quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-{4-[(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl}quinazoline
• 别名: 6-ethoxy-4-methyl-2-[4-(2,4,5-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): 1.6123748
• LogD (pH = 7.4): 3.2901087
• Log P: 3.700938
• 摩尔折射率: 133.8961 cm^3
• 极化性: 52.297817 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: 4.61
• LOG S: -5.36
• 极化表面积: 69.18 Å^2
• 可自由旋转的化学键: 3