6-ethoxy-4-methyl-2-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,4-diazepan-1-yl]quinazoline

• ChemBase编号: 366333
• 分子式: C24H29N7O2S
• 平均质量: 479.59776
• 单一同位素质量: 479.2103442
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCN(c2nc(c3c(n2)ccc(c3)OCC)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C24H29N7O2S/c1-4-32-18-6-8-21-20(14-18)17(2)26-23(27-21)31-11-5-10-30(12-13-31)15-19-7-9-22(33-19)34-24-28-25-16-29(24)3/h6-9,14,16H,4-5,10-13,15H2,1-3H3
• InChIKey: CIXWLKHROGGBTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,4-diazepan-1-yl]quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-[4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,4-diazepan-1-yl]quinazoline
• 别名: 6-ethoxy-4-methyl-2-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1,4-diazepan-1-yl]quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2291275
• LogD (pH = 7.4): 2.9151638
• Log P: 3.3412433
• 摩尔折射率: 136.3758 cm^3
• 极化性: 51.97045 Å^3
• 极化表面积: 85.34 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: 8
• 质子供体: 0
• Log P: 3.37
• LOG S: -6.36
• 极化表面积: 85.34 Å^2
• 可自由旋转的化学键: 5