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

• ChemBase编号: 195179
• 分子式: C35H31N3O4S
• 平均质量: 589.70334
• 单一同位素质量: 589.20352749
• SMILES: N1(C(=S)N(C(=O)/C(=C\c2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)/C1=O)c1c(C)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C1/C(=C/c2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)/C(=O)N(C(=S)N1c1ccccc1C)c1ccccc1C
• InChI: InChI=1S/C35H31N3O4S/c1-20-10-4-6-14-28(20)37-32(39)27(33(40)38(35(37)43)29-15-7-5-11-21(29)2)19-26-22(3)25-18-23-12-8-16-36-17-9-13-24(30(23)36)31(25)42-34(26)41/h4-7,10-11,14-15,18-19H,8-9,12-13,16-17H2,1-3H3
• InChIKey: CKVLSIRUMRVJSC-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)-1,3-bis(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)-1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

登记号

• PubChem SID: 164251089
• PubChem CID: 1633955

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.4439507
• LogD (pH = 7.4): 7.449213
• Log P: 7.4492807
• 摩尔折射率: 172.8814 cm^3
• 极化性: 64.912384 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 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