6-[(3-hydroxy-3-methylbutyl)(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: 578622
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(CCC(O)(C)C)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)CCC(O)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2,23)8-9-21(3)17-19-14-11-24-15-7-5-4-6-12(15)10-13(14)16(22)20-17/h4-7,23H,8-11H2,1-3H3,(H,19,20,22)
• InChIKey: QXYCXDFPBCYWJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.984198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2499782
• LogD (pH = 7.4): 1.3002596
• Log P: 1.3111237
• 摩尔折射率: 93.0503 cm^3
• 极化性: 35.10305 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 1.9
• LOG S: -3.23
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4