4-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1,4-oxazepan-6-ol

• ChemBase编号: 486087
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(N3CC(O)COCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: OC1COCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H19N3O3/c21-13-8-20(5-6-22-9-13)17-14-7-12-3-1-2-4-16(12)23-10-15(14)18-11-19-17/h1-4,11,13,21H,5-10H2
• InChIKey: JUPSUEDISDMZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1,4-oxazepan-6-ol
• 别名: 4-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.081312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6644415
• LogD (pH = 7.4): 1.67015
• Log P: 1.6702234
• 摩尔折射率: 86.7342 cm^3
• 极化性: 32.626072 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.92
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 1