4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 658921
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: S1(=O)(=O)CCN(c2c3c(nc(n2)C)COc2c(C3)cccc2)CC1
• Canonical SMILES: Cc1nc(N2CCS(=O)(=O)CC2)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C17H19N3O3S/c1-12-18-15-11-23-16-5-3-2-4-13(16)10-14(15)17(19-12)20-6-8-24(21,22)9-7-20/h2-5H,6-11H2,1H3
• InChIKey: PCWJBKMJWSEDEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8015019
• LogD (pH = 7.4): 1.8922734
• Log P: 1.8935634
• 摩尔折射率: 91.9234 cm^3
• 极化性: 35.42141 Å^3
• 极化表面积: 72.39 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: 0
• Log P: 0.36
• LOG S: -3.14
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 1