ethyl 4-{6-methyl-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: 514916
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H24N4O3/c1-3-26-20(25)24-10-8-23(9-11-24)19-16-12-15-6-4-5-7-18(15)27-13-17(16)21-14(2)22-19/h4-7H,3,8-13H2,1-2H3
• InChIKey: UAJHWQNMXBPIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-methyl-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-{6-methyl-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-(2-methyl-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): 3.220929
• LogD (pH = 7.4): 3.278038
• Log P: 3.2788172
• 摩尔折射率: 103.0151 cm^3
• 极化性: 38.66392 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: 1.76
• LOG S: -4.5
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3