4,6,7-trimethyl-2-{4-[(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl}quinazoline

• ChemBase编号: 859012
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2c(cc(c(c2)OC)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)OC
• InChI: InChI=1S/C26H34N4O3/c1-17-12-21-19(3)27-26(28-22(21)13-18(17)2)30-9-7-8-29(10-11-30)16-20-14-24(32-5)25(33-6)15-23(20)31-4/h12-15H,7-11,16H2,1-6H3
• InChIKey: RBBJJMLOYXCHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6,7-trimethyl-2-{4-[(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl}quinazoline
• IUPAC传统名: 4,6,7-trimethyl-2-{4-[(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl}quinazoline
• 别名: 4,6,7-trimethyl-2-[4-(2,4,5-trimethoxybenzyl)-1,4-diazepan-1-yl]quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4198422
• LogD (pH = 7.4): 4.1160183
• Log P: 4.528644
• 摩尔折射率: 132.7667 cm^3
• 极化性: 51.473797 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.23
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 3