N-[4-(benzyloxy)phenyl]-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]benzamide

• ChemBase编号: 203360
• 分子式: C34H28N4O4
• 平均质量: 556.61052
• 单一同位素质量: 556.2110554
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)Nc2ccc(OCc3ccccc3)cc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C34H28N4O4/c1-34-30-26(25-11-5-7-13-28(25)36-30)19-20-37(34)33(41)38(32(34)40)29-14-8-6-12-27(29)31(39)35-23-15-17-24(18-16-23)42-21-22-9-3-2-4-10-22/h2-18,36H,19-21H2,1H3,(H,35,39)/t34-/m0/s1
• InChIKey: KELVXJMEPCLUGB-UMSFTDKQSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(benzyloxy)phenyl]-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]benzamide
• IUPAC传统名: N-[4-(benzyloxy)phenyl]-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]benzamide

登记号

• PubChem SID: 164259270
• PubChem CID: 6571142

理论计算性质

• Acid pKa: 11.399736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.7416234
• LogD (pH = 7.4): 5.7415824
• Log P: 5.741624
• 摩尔折射率: 160.5712 cm^3
• 极化性: 61.831337 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds