N-(2-methoxyethyl)-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase编号: 211001
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCCOC)cccc1
• Canonical SMILES: COCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C24H24N4O4/c1-14-21-17(15-7-3-5-9-18(15)26-21)13-20-23(30)28(24(31)27(14)20)19-10-6-4-8-16(19)22(29)25-11-12-32-2/h3-10,14,20,26H,11-13H2,1-2H3,(H,25,29)/t14?,20-/m0/s1
• InChIKey: DWAPMTSAHUFLLD-LGTGAQBVSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC传统名: N-(2-methoxyethyl)-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

登记号

• PubChem SID: 164266911
• PubChem CID: 16403599

理论计算性质

• Acid pKa: 12.9159975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.094087
• LogD (pH = 7.4): 2.0940857
• Log P: 2.0940871
• 摩尔折射率: 118.686 cm^3
• 极化性: 46.16167 Å^3
• 极化表面积: 94.74 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