6-(4-ethoxypiperidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 493819
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCC(CC1)OCC
• Canonical SMILES: CCOC1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H23N3O3/c1-2-24-14-7-9-22(10-8-14)19-20-16-12-25-17-6-4-3-5-13(17)11-15(16)18(23)21-19/h3-6,14H,2,7-12H2,1H3,(H,20,21,23)
• InChIKey: FHOYCTOSHCNLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethoxypiperidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-(4-ethoxypiperidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-(4-ethoxypiperidin-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.977609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5212896
• LogD (pH = 7.4): 1.551437
• Log P: 1.5621084
• 摩尔折射率: 96.0597 cm^3
• 极化性: 36.2894 Å^3
• 极化表面积: 63.16 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: 2.33
• LOG S: -3.68
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3