methyl 4,5-dimethoxy-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoate

• ChemBase编号: 202419
• 分子式: C24H23N3O6
• 平均质量: 449.45592
• 单一同位素质量: 449.15868547
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(cc(c(c1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)OC
• InChI: InChI=1S/C24H23N3O6/c1-24-20-14(13-7-5-6-8-16(13)25-20)9-10-26(24)23(30)27(22(24)29)17-12-19(32-3)18(31-2)11-15(17)21(28)33-4/h5-8,11-12,25H,9-10H2,1-4H3/t24-/m0/s1
• InChIKey: OWFUEAOQMKAXFR-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,5-dimethoxy-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoate
• IUPAC传统名: methyl 4,5-dimethoxy-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoate

登记号

• PubChem SID: 164258329
• PubChem CID: 6570500

理论计算性质

• Acid pKa: 15.003991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7710714
• LogD (pH = 7.4): 2.7710714
• Log P: 2.7710714
• 摩尔折射率: 118.9136 cm^3
• 极化性: 46.58798 Å^3
• 极化表面积: 101.17 Å^2
• 可自由旋转的化学键: 5
• 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