4-[2-(2-methoxyethyl)morpholin-4-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 846898
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H25N3O3/c1-14-21-18-13-26-19-6-4-3-5-15(19)11-17(18)20(22-14)23-8-10-25-16(12-23)7-9-24-2/h3-6,16H,7-13H2,1-2H3
• InChIKey: XNTALSOAQXGHGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.848134
• LogD (pH = 7.4): 2.902676
• Log P: 2.903418
• 摩尔折射率: 100.9752 cm^3
• 极化性: 38.13411 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -4.29
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4