6-methyl-3-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 411999
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2c(=O)c3c(oc2)ccc(c3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C27H30N4O2/c1-17-6-7-25-23(12-17)26(32)21(16-33-25)15-30-8-5-9-31(11-10-30)27-28-20(4)22-13-18(2)19(3)14-24(22)29-27/h6-7,12-14,16H,5,8-11,15H2,1-4H3
• InChIKey: CZUOIIBTNQHSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 6-methyl-3-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}chromen-4-one
• 别名: 6-methyl-3-{[4-(4,6,7-trimethyl-2-quinazolinyl)-1,4-diazepan-1-yl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.447515
• LogD (pH = 7.4): 4.9099426
• Log P: 5.093443
• 摩尔折射率: 132.9643 cm^3
• 极化性: 50.982685 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.67
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3