2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline

• ChemBase编号: 425483
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Cc1cc2nc(nc(c2cc1C)C)N1CCCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H30N4O2/c1-17-13-21-19(3)26-25(27-22(21)14-18(17)2)29-8-4-7-28(9-10-29)16-20-5-6-23-24(15-20)31-12-11-30-23/h5-6,13-15H,4,7-12,16H2,1-3H3
• InChIKey: RENXPNPNISLTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0071092
• LogD (pH = 7.4): 3.794202
• Log P: 4.5147905
• 摩尔折射率: 124.3345 cm^3
• 极化性: 48.236847 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.37
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3