6-ethoxy-2-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-4-methylquinazoline

• ChemBase编号: 536176
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2cocc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1ccoc1
• InChI: InChI=1S/C21H26N4O2/c1-3-27-18-5-6-20-19(13-18)16(2)22-21(23-20)25-9-4-8-24(10-11-25)14-17-7-12-26-15-17/h5-7,12-13,15H,3-4,8-11,14H2,1-2H3
• InChIKey: NMXOCHQENXGJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-4-methylquinazoline
• IUPAC传统名: 6-ethoxy-2-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-4-methylquinazoline
• 别名: 6-ethoxy-2-[4-(3-furylmethyl)-1,4-diazepan-1-yl]-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76541644
• LogD (pH = 7.4): 2.5403442
• Log P: 3.3141973
• 摩尔折射率: 107.0199 cm^3
• 极化性: 41.61286 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: 4.14
• LOG S: -4.36
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3