6-{[(1-acetylpiperidin-4-yl)methyl]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: 746145
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H24N4O3/c1-13(25)24-8-6-14(7-9-24)11-21-20-22-17-12-27-18-5-3-2-4-15(18)10-16(17)19(26)23-20/h2-5,14H,6-12H2,1H3,(H2,21,22,23,26)
• InChIKey: GRNCOJRZDCBZNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1-acetylpiperidin-4-yl)methyl]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-{[(1-acetylpiperidin-4-yl)methyl]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-{[(1-acetylpiperidin-4-yl)methyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.02092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6588358
• LogD (pH = 7.4): 0.6867688
• Log P: 0.69643945
• 摩尔折射率: 102.0812 cm^3
• 极化性: 38.657417 Å^3
• 极化表面积: 83.03 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: 2
• Log P: 1.65
• LOG S: -3.29
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3