methyl 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: 478124
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H22N4O3/c1-13-20-16-12-26-17-6-4-3-5-14(17)11-15(16)18(21-13)22-7-9-23(10-8-22)19(24)25-2/h3-6H,7-12H2,1-2H3
• InChIKey: NRBREPMZPJWPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 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: methyl 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: methyl 4-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.94

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.871142
• LogD (pH = 7.4): 2.928254
• Log P: 2.9290333
• 摩尔折射率: 98.2665 cm^3
• 极化性: 36.827904 Å^3
• 极化表面积: 67.79 Å^2