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

• ChemBase编号: 719508
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCOCC1
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N1CCOCC1)cccc3
• InChI: InChI=1S/C17H19N3O2/c1-12-18-15-11-22-16-5-3-2-4-13(16)10-14(15)17(19-12)20-6-8-21-9-7-20/h2-5H,6-11H2,1H3
• InChIKey: ZLNKWOVDNZOUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(morpholin-4-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-(morpholin-4-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-morpholin-4-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): 2.8330877
• LogD (pH = 7.4): 2.8879712
• Log P: 2.8887181
• 摩尔折射率: 85.3961 cm^3
• 极化性: 31.912611 Å^3
• 极化表面积: 47.48 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: 1.56
• LOG S: -3.81
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 1