ethyl 4-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazine-1-carboxylate

• ChemBase编号: 724649
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(N3CCN(C(=O)OCC)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H22N4O3/c1-2-25-19(24)23-9-7-22(8-10-23)18-15-11-14-5-3-4-6-17(14)26-12-16(15)20-13-21-18/h3-6,13H,2,7-12H2,1H3
• InChIKey: VPCBYZPPZHLSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5631013
• LogD (pH = 7.4): 2.569095
• Log P: 2.569172
• 摩尔折射率: 98.3907 cm^3
• 极化性: 36.90283 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -4.16
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3