1-{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: 844091
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(N3CC(C(=O)N)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: NC(=O)C1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H20N4O2/c19-17(23)13-5-3-7-22(9-13)18-14-8-12-4-1-2-6-16(12)24-10-15(14)20-11-21-18/h1-2,4,6,11,13H,3,5,7-10H2,(H2,19,23)
• InChIKey: KCGIAXUJGZUBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{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: 1-{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: 1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.526779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9348341
• LogD (pH = 7.4): 1.9410543
• Log P: 1.9411343
• 摩尔折射率: 91.7473 cm^3
• 极化性: 34.35382 Å^3
• 极化表面积: 81.34 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: 1
• Log P: 0.75
• LOG S: -3.32
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 2