3-[2-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]-1,3-oxazinan-2-one

• ChemBase编号: 669375
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12Cc3c(OCc2ncnc1NCCN1C(=O)OCCC1)cccc3
• Canonical SMILES: O=C1OCCCN1CCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H20N4O3/c23-18-22(7-3-9-24-18)8-6-19-17-14-10-13-4-1-2-5-16(13)25-11-15(14)20-12-21-17/h1-2,4-5,12H,3,6-11H2,(H,19,20,21)
• InChIKey: WSBOBFMFHMYHOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.630672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6289501
• LogD (pH = 7.4): 1.6369548
• Log P: 1.6370579
• 摩尔折射率: 94.2727 cm^3
• 极化性: 35.068024 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 1.99
• LOG S: -3.38
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4