N-[2-(2-fluorophenyl)ethyl]-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: 203719
• 分子式: C29H25FN4O3
• 平均质量: 496.5322032
• 单一同位素质量: 496.1910689
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCc2c(F)cccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCCc1ccccc1F
• InChI: InChI=1S/C29H25FN4O3/c1-29-25-20(19-9-3-6-12-23(19)32-25)15-17-33(29)28(37)34(27(29)36)24-13-7-4-10-21(24)26(35)31-16-14-18-8-2-5-11-22(18)30/h2-13,32H,14-17H2,1H3,(H,31,35)/t29-/m0/s1
• InChIKey: IOZRCWAKUKAVKD-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-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-[2-(2-fluorophenyl)ethyl]-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: 164259629
• PubChem CID: 6571355

理论计算性质

• Acid pKa: 14.05697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3130894
• LogD (pH = 7.4): 4.3130894
• Log P: 4.31309
• 摩尔折射率: 137.521 cm^3
• 极化性: 52.868416 Å^3
• 极化表面积: 85.51 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

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