6-{methyl[2-(2-oxopiperidin-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: 430271
• 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)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C20H24N4O3/c1-23(10-11-24-9-5-4-8-18(24)25)20-21-16-13-27-17-7-3-2-6-14(17)12-15(16)19(26)22-20/h2-3,6-7H,4-5,8-13H2,1H3,(H,21,22,26)
• InChIKey: LQJMRDSAQSAWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[2-(2-oxopiperidin-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-{methyl[2-(2-oxopiperidin-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-{methyl[2-(2-oxopiperidin-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: 8.9820795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1234717
• LogD (pH = 7.4): 1.1507063
• Log P: 1.1612248
• 摩尔折射率: 102.6222 cm^3
• 极化性: 38.657417 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4