N-[2-(dimethylamino)ethyl]-N-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 817090
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c12c(ncnc2COc2c(C1)cccc2)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(c1ncnc2c1Cc1ccccc1OC2)C)C
• InChI: InChI=1S/C17H22N4O/c1-20(2)8-9-21(3)17-14-10-13-6-4-5-7-16(13)22-11-15(14)18-12-19-17/h4-7,12H,8-11H2,1-3H3
• InChIKey: XUOXGTJULSEVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: 5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl[2-(dimethylamino)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5040237
• LogD (pH = 7.4): 1.2022581
• Log P: 2.5377033
• 摩尔折射率: 89.7163 cm^3
• 极化性: 33.550484 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.83
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4