6-methyl-4-(4-methyl-1,4-diazepan-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 818545
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H24N4O/c1-14-20-17-13-24-18-7-4-3-6-15(18)12-16(17)19(21-14)23-9-5-8-22(2)10-11-23/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: DNBOBOGZTUCHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(4-methyl-1,4-diazepan-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 6-methyl-4-(4-methyl-1,4-diazepan-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 2-methyl-4-(4-methyl-1,4-diazepan-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3484702
• LogD (pH = 7.4): 2.1649578
• Log P: 3.081707
• 摩尔折射率: 97.2371 cm^3
• 极化性: 36.42796 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.64
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 1