4-(2-ethylmorpholin-4-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 585700
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12c(N3CC(OCC3)CC)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CCC1OCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O2/c1-2-14-10-21(7-8-22-14)18-15-9-13-5-3-4-6-17(13)23-11-16(15)19-12-20-18/h3-6,12,14H,2,7-11H2,1H3
• InChIKey: AAGSSOPWWMYQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylmorpholin-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: 4-(2-ethylmorpholin-4-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-(2-ethylmorpholin-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): 3.233864
• LogD (pH = 7.4): 3.2395823
• Log P: 3.2396557
• 摩尔折射率: 89.7145 cm^3
• 极化性: 33.82863 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.54
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 2