N-(4-fluorophenyl)-2-[(15S)-10-(4-methoxyphenyl)-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: 214995
• 分子式: C33H25FN4O4
• 平均质量: 560.5744032
• 单一同位素质量: 560.18598352
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(F)cc2)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C33H25FN4O4/c1-42-22-16-10-19(11-17-22)30-29-25(23-6-2-4-8-26(23)36-29)18-28-32(40)38(33(41)37(28)30)27-9-5-3-7-24(27)31(39)35-21-14-12-20(34)13-15-21/h2-17,28,30,36H,18H2,1H3,(H,35,39)/t28-,30?/m0/s1
• InChIKey: VLSJDLFXOPTUPX-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-2-[(15S)-10-(4-methoxyphenyl)-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-(4-fluorophenyl)-2-[(15S)-10-(4-methoxyphenyl)-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: 164270905
• PubChem CID: 16405651

理论计算性质

• Acid pKa: 11.068452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.511326
• LogD (pH = 7.4): 5.511238
• Log P: 5.511327
• 摩尔折射率: 155.7445 cm^3
• 极化性: 59.63364 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 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