3-ethyl-1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidine-3-carboxamide

• ChemBase编号: 711561
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(C(=O)N)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2)C(=O)N
• InChI: InChI=1S/C21H26N4O2/c1-3-21(20(22)26)9-6-10-25(13-21)19-16-11-15-7-4-5-8-18(15)27-12-17(16)23-14(2)24-19/h4-5,7-8H,3,6,9-13H2,1-2H3,(H2,22,26)
• InChIKey: UZESCTLBFBFRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-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}piperidine-3-carboxamide
• IUPAC传统名: 3-ethyl-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}piperidine-3-carboxamide
• 别名: 3-ethyl-1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.698542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.543888
• LogD (pH = 7.4): 3.6026874
• Log P: 3.6034913
• 摩尔折射率: 105.4737 cm^3
• 极化性: 39.794903 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.78
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3