2-methoxy-4-[(1E)-3-[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]prop-1-en-1-yl]phenol

• ChemBase编号: 840379
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(C/C=C/c2cc(c(cc2)O)OC)CCC1
• Canonical SMILES: COc1cc(/C=C/CN2CCCN(CC2)c2nc(C)c3c(n2)cc(c(c3)C)C)ccc1O
• InChI: InChI=1S/C26H32N4O2/c1-18-15-22-20(3)27-26(28-23(22)16-19(18)2)30-12-6-11-29(13-14-30)10-5-7-21-8-9-24(31)25(17-21)32-4/h5,7-9,15-17,31H,6,10-14H2,1-4H3/b7-5+
• InChIKey: JRCFHSBEDQJSOH-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(1E)-3-[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]prop-1-en-1-yl]phenol
• IUPAC传统名: 2-methoxy-4-[(1E)-3-[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]prop-1-en-1-yl]phenol
• 别名: 2-methoxy-4-{(1E)-3-[4-(4,6,7-trimethyl-2-quinazolinyl)-1,4-diazepan-1-yl]-1-propen-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.998407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5756884
• LogD (pH = 7.4): 4.3661823
• Log P: 5.056067
• 摩尔折射率: 132.1398 cm^3
• 极化性: 50.585693 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.26
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4