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

• ChemBase编号: 629518
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C21H26N4O2/c1-15-22-18-14-27-19-8-4-3-7-16(19)13-17(18)21(23-15)24(2)11-12-25-10-6-5-9-20(25)26/h3-4,7-8H,5-6,9-14H2,1-2H3
• InChIKey: GASXUWAQAJALME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0336728
• LogD (pH = 7.4): 3.0956924
• Log P: 3.0965436
• 摩尔折射率: 106.1082 cm^3
• 极化性: 39.79498 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -5.1
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4