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

• ChemBase编号: 736722
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1Nc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H20N4O2/c1-11-20-15-10-24-16-7-3-2-5-12(16)9-13(15)17(21-11)22-14-6-4-8-19-18(14)23/h2-3,5,7,14H,4,6,8-10H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: LMDCRWSNJVIYHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.637977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9906142
• LogD (pH = 7.4): 2.0523102
• Log P: 2.0531569
• 摩尔折射率: 92.1766 cm^3
• 极化性: 34.278484 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 0.71
• LOG S: -3.28
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 2