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

• ChemBase编号: 577566
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H26N4O2/c1-15-23-19-14-28-20-9-5-2-6-16(20)12-18(19)22(24-15)25-10-11-26(21(27)13-25)17-7-3-4-8-17/h2,5-6,9,17H,3-4,7-8,10-14H2,1H3
• InChIKey: VDFCLHFSOVRJGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.477455
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4374614
• LogD (pH = 7.4): 3.4868195
• Log P: 3.4874868
• 摩尔折射率: 108.466 cm^3
• 极化性: 40.908825 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.94
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2