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

• ChemBase编号: 848063
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H17N3O2/c1-10-17-14-9-21-15-5-3-2-4-11(15)6-13(14)16(18-10)19-7-12(20)8-19/h2-5,12,20H,6-9H2,1H3
• InChIKey: AGNFBHMJKWEKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}azetidin-3-ol
• IUPAC传统名: 1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}azetidin-3-ol
• 别名: 1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.760478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3215952
• LogD (pH = 7.4): 2.3758123
• Log P: 2.3765495
• 摩尔折射率: 80.3151 cm^3
• 极化性: 30.002096 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.9
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1