N-(3-fluorophenyl)-4-[(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: 207520
• 分子式: C28H23FN4O4
• 平均质量: 498.5050232
• 单一同位素质量: 498.17033346
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3cc(F)ccc3)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C28H23FN4O4/c1-28-24-21(22-15-20(37-2)10-11-23(22)31-24)12-13-32(28)27(36)33(26(28)35)19-8-6-16(7-9-19)25(34)30-18-5-3-4-17(29)14-18/h3-11,14-15,31H,12-13H2,1-2H3,(H,30,34)/t28-/m0/s1
• InChIKey: NVVGWAGCUKENQK-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-4-[(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-(3-fluorophenyl)-4-[(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: 164263430
• PubChem CID: 6572694

理论计算性质

• Acid pKa: 10.978022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.159851
• LogD (pH = 7.4): 4.1597433
• Log P: 4.1598525
• 摩尔折射率: 136.175 cm^3
• 极化性: 51.895325 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4
• 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