6-({[1-(hydroxymethyl)cyclobutyl]methyl}(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: 642679
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C19H23N3O3/c1-22(11-19(12-23)7-4-8-19)18-20-15-10-25-16-6-3-2-5-13(16)9-14(15)17(24)21-18/h2-3,5-6,23H,4,7-12H2,1H3,(H,20,21,24)
• InChIKey: MZYYRILMZOWETN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.983386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4966899
• LogD (pH = 7.4): 1.5554563
• Log P: 1.5664899
• 摩尔折射率: 95.5514 cm^3
• 极化性: 36.217987 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: 1.91
• LOG S: -3.32
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4