6-({[4-(hydroxymethyl)oxan-4-yl]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: 407180
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C20H25N3O4/c1-23(12-20(13-24)6-8-26-9-7-20)19-21-16-11-27-17-5-3-2-4-14(17)10-15(16)18(25)22-19/h2-5,24H,6-13H2,1H3,(H,21,22,25)
• InChIKey: ILQDGALZZQIQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[4-(hydroxymethyl)oxan-4-yl]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-({[4-(hydroxymethyl)oxan-4-yl]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-[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.983384
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6930941
• LogD (pH = 7.4): 0.75209284
• Log P: 0.76313084
• 摩尔折射率: 102.3019 cm^3
• 极化性: 38.76798 Å^3
• 极化表面积: 83.39 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: 2
• Log P: 1.22
• LOG S: -2.95
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4