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

• ChemBase编号: 819706
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2oc(cc2)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H28N4O2/c1-4-27-18-8-9-21-20(14-18)17(3)23-22(24-21)26-11-5-10-25(12-13-26)15-19-7-6-16(2)28-19/h6-9,14H,4-5,10-13,15H2,1-3H3
• InChIKey: ZXHZFKADYHYVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-{4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl}quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-{4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl}quinazoline
• 别名: 6-ethoxy-4-methyl-2-{4-[(5-methyl-2-furyl)methyl]-1,4-diazepan-1-yl}quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.741202
• LogD (pH = 7.4): 2.5182855
• Log P: 3.4337597
• 摩尔折射率: 112.0471 cm^3
• 极化性: 43.380432 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.24
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3