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

• ChemBase编号: 863106
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2n(c3ccc(cc3)OC)ccn2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C27H32N6O2/c1-4-35-23-10-11-25-24(18-23)20(2)29-27(30-25)32-14-5-13-31(16-17-32)19-26-28-12-15-33(26)21-6-8-22(34-3)9-7-21/h6-12,15,18H,4-5,13-14,16-17,19H2,1-3H3
• InChIKey: VXGHXMKLEQENDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3071606
• LogD (pH = 7.4): 3.6825457
• Log P: 3.8526113
• 摩尔折射率: 148.2451 cm^3
• 极化性: 54.368305 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.78
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4