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)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase编号: 191949
• 分子式: C28H25N3O4S
• 平均质量: 499.5808
• 单一同位素质量: 499.1565773
• SMILES: N1(C(=S)NC(=O)/C(=C\c2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)/C1=O)c1c(C)cccc1
• Canonical SMILES: O=C1NC(=S)N(C(=O)/C/1=C/c1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1)c1ccccc1C
• InChI: InChI=1S/C28H25N3O4S/c1-15-7-3-4-10-22(15)31-26(33)21(25(32)29-28(31)36)14-20-16(2)19-13-17-8-5-11-30-12-6-9-18(23(17)30)24(19)35-27(20)34/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3,(H,29,32,36)
• InChIKey: UMBHGEQENQILSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC传统名: 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)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

登记号

• PubChem SID: 164247859
• PubChem CID: 3488332

理论计算性质

• Acid pKa: 7.2112536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.040624
• LogD (pH = 7.4): 4.656098
• Log P: 5.0542245
• 摩尔折射率: 143.1659 cm^3
• 极化性: 53.561203 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers (3:2)
• 分类: Derivatives & analogs of Natural Compounds