N-(2-methoxyethyl)-2-[(15S)-10-(4-methylphenyl)-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: 211363
• 分子式: C30H28N4O4
• 平均质量: 508.56772
• 单一同位素质量: 508.2110554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCCOC)cccc1
• Canonical SMILES: COCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H28N4O4/c1-18-11-13-19(14-12-18)27-26-22(20-7-3-5-9-23(20)32-26)17-25-29(36)34(30(37)33(25)27)24-10-6-4-8-21(24)28(35)31-15-16-38-2/h3-14,25,27,32H,15-17H2,1-2H3,(H,31,35)/t25-,27?/m0/s1
• InChIKey: WACGQVCRCXCDFC-PVCWFJFTSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[(15S)-10-(4-methylphenyl)-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-(4-methylphenyl)-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: 164267273
• PubChem CID: 16403824

理论计算性质

• Acid pKa: 12.891538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9751735
• LogD (pH = 7.4): 3.9751723
• Log P: 3.9751735
• 摩尔折射率: 143.5912 cm^3
• 极化性: 55.67038 Å^3
• 极化表面积: 94.74 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