3-(1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 635470
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H24N4O3/c1-14-22-18-13-28-19-5-3-2-4-15(19)12-17(18)20(23-14)24-8-6-16(7-9-24)25-10-11-27-21(25)26/h2-5,16H,6-13H2,1H3
• InChIKey: BRNPGBYANYAHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-yl)-1,3-oxazolidin-2-one
• 别名: 3-[1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9016118
• LogD (pH = 7.4): 2.961509
• Log P: 2.962329
• 摩尔折射率: 105.6985 cm^3
• 极化性: 39.77931 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -4.66
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2