6-ethoxy-2-{4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-4-methylquinazoline

• ChemBase编号: 317471
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2c(OC)cccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H30N4O2/c1-4-30-20-10-11-22-21(16-20)18(2)25-24(26-22)28-13-7-12-27(14-15-28)17-19-8-5-6-9-23(19)29-3/h5-6,8-11,16H,4,7,12-15,17H2,1-3H3
• InChIKey: VLJQRVRSOOAEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-{4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-4-methylquinazoline
• IUPAC传统名: 6-ethoxy-2-{4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-4-methylquinazoline
• 别名: 6-ethoxy-2-[4-(2-methoxybenzyl)-1,4-diazepan-1-yl]-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3642194
• LogD (pH = 7.4): 3.1422043
• Log P: 4.0162807
• 摩尔折射率: 120.9697 cm^3
• 极化性: 47.286877 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.34
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3