6-[(oxan-4-yl)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: 685553
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NC1CCOCC1
• Canonical SMILES: O=c1[nH]c(NC2CCOCC2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H19N3O3/c21-16-13-9-11-3-1-2-4-15(11)23-10-14(13)19-17(20-16)18-12-5-7-22-8-6-12/h1-4,12H,5-10H2,(H2,18,19,20,21)
• InChIKey: HCKFKBPAOKMHPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.014591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.900772
• LogD (pH = 7.4): 0.9334402
• Log P: 0.9433243
• 摩尔折射率: 86.0164 cm^3
• 极化性: 32.615555 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.8
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 2