N-[2-(4-fluorophenyl)ethyl]-2-[(2S)-12-methoxy-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: 202476
• 分子式: C30H27FN4O4
• 平均质量: 526.5581832
• 单一同位素质量: 526.20163358
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCc2ccc(F)cc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C30H27FN4O4/c1-30-26-21(23-17-20(39-2)11-12-24(23)33-26)14-16-34(30)29(38)35(28(30)37)25-6-4-3-5-22(25)27(36)32-15-13-18-7-9-19(31)10-8-18/h3-12,17,33H,13-16H2,1-2H3,(H,32,36)/t30-/m0/s1
• InChIKey: MFKKOLJBUKZTNI-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[(2S)-12-methoxy-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-[2-(4-fluorophenyl)ethyl]-2-[(2S)-12-methoxy-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: 164258386
• PubChem CID: 6570534

理论计算性质

• Acid pKa: 14.0838585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1554184
• LogD (pH = 7.4): 4.1554184
• Log P: 4.1554184
• 摩尔折射率: 143.9842 cm^3
• 极化性: 55.39409 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