1-hexyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase编号: 194063
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: C\1(=C\c2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)/C(=O)N(C(=S)NC1=O)CCCCCC
• Canonical SMILES: CCCCCCN1C(=S)NC(=O)/C(=C\c2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)/C1=O
• InChI: InChI=1S/C27H31N3O4S/c1-3-4-5-6-13-30-25(32)21(24(31)28-27(30)35)15-20-16(2)19-14-17-9-7-11-29-12-8-10-18(22(17)29)23(19)34-26(20)33/h14-15H,3-13H2,1-2H3,(H,28,31,35)
• InChIKey: UGYFZLFCUWBMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hexyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC传统名: 1-hexyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

登记号

• PubChem SID: 164249973
• PubChem CID: 3497721

理论计算性质

• Acid pKa: 7.693746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.087813
• LogD (pH = 7.4): 4.9197807
• Log P: 5.0958815
• 摩尔折射率: 141.4227 cm^3
• 极化性: 53.263615 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds