4,6-dimethyl-5-sulfanylidene-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13(18),14,16-tetraen-3-one

• ChemBase编号: 216504
• 分子式: C16H16N2O3S
• 平均质量: 316.37484
• 单一同位素质量: 316.08816338
• SMILES: c12c(n(c(=S)n(c1=O)C)C)OCC1C2c2c(OC1)cccc2
• Canonical SMILES: O=c1c2C3C(COc4c3cccc4)COc2n(c(=S)n1C)C
• InChI: InChI=1S/C16H16N2O3S/c1-17-14(19)13-12-9(8-21-15(13)18(2)16(17)22)7-20-11-6-4-3-5-10(11)12/h3-6,9,12H,7-8H2,1-2H3
• InChIKey: MGJYRALOYDNBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-sulfanylidene-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-2(7),13(18),14,16-tetraen-3-one
• IUPAC传统名: 4,6-dimethyl-5-sulfanylidene-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-2(7),13(18),14,16-tetraen-3-one

登记号

• PubChem SID: 164272414
• PubChem CID: 16406814

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8489058
• LogD (pH = 7.4): 1.8489058
• Log P: 1.8489058
• 摩尔折射率: 96.1568 cm^3
• 极化性: 33.47257 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds