1-{4-[2-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}methyl)-8-methylquinazolin-4-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 616854
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(c2c(nc(n1)CN(C(c1cc3c(OCCO3)cc1)C)C)c(ccc2)C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CC(c1ccc2c(c1)OCCO2)N(Cc1nc(N2CCCN(CC2)C(=O)C)c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C28H35N5O3/c1-19-7-5-8-23-27(19)29-26(30-28(23)33-12-6-11-32(13-14-33)21(3)34)18-31(4)20(2)22-9-10-24-25(17-22)36-16-15-35-24/h5,7-10,17,20H,6,11-16,18H2,1-4H3
• InChIKey: BEXJREVPKHUQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}methyl)-8-methylquinazolin-4-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}methyl)-8-methylquinazolin-4-yl]-1,4-diazepan-1-yl}ethanone
• 别名: N-{[4-(4-acetyl-1,4-diazepan-1-yl)-8-methyl-2-quinazolinyl]methyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0975618
• LogD (pH = 7.4): 3.9138532
• Log P: 3.9457712
• 摩尔折射率: 141.8127 cm^3
• 极化性: 55.111645 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.57
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5