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

• ChemBase编号: 745853
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H24N4O3/c24-14-5-8-23(9-6-14)10-7-20-19-21-16-12-26-17-4-2-1-3-13(17)11-15(16)18(25)22-19/h1-4,14,24H,5-12H2,(H2,20,21,22,25)
• InChIKey: UELMMAXLBNJDNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.039511
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8832805
• LogD (pH = 7.4): -0.16061722
• Log P: 0.11075049
• 摩尔折射率: 99.2843 cm^3
• 极化性: 37.74689 Å^3
• 极化表面积: 86.19 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: 5
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.61
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4