3-[2-({6-methyl-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: 704591
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H22N4O3/c1-13-21-16-12-26-17-6-3-2-5-14(17)11-15(16)18(22-13)20-7-9-23-8-4-10-25-19(23)24/h2-3,5-6H,4,7-12H2,1H3,(H,20,21,22)
• InChIKey: GMWQXZGKPZTGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({6-methyl-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-({6-methyl-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
• 别名: 3-{2-[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one

理论计算性质

JChem

• Acid pKa: 19.445038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.280368
• LogD (pH = 7.4): 2.3552532
• Log P: 2.3562973
• 摩尔折射率: 98.8971 cm^3
• 极化性: 36.82842 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: 2.27
• LOG S: -4.83
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4