2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-fluorophenyl)benzamide

• ChemBase编号: 208231
• 分子式: C35H29FN4O3
• 平均质量: 572.6281632
• 单一同位素质量: 572.22236903
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C35H29FN4O3/c1-20(2)21-11-13-22(14-12-21)32-31-27(25-7-3-5-9-28(25)38-31)19-30-34(42)40(35(43)39(30)32)29-10-6-4-8-26(29)33(41)37-24-17-15-23(36)16-18-24/h3-18,20,30,32,38H,19H2,1-2H3,(H,37,41)/t30-,32?/m0/s1
• InChIKey: IEFWPVSPEKXUTE-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-fluorophenyl)benzamide
• IUPAC传统名: N-(4-fluorophenyl)-2-[(15S)-10-(4-isopropylphenyl)-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: 164264141
• PubChem CID: 16402146

理论计算性质

• Acid pKa: 11.068452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.914006
• LogD (pH = 7.4): 6.9139185
• Log P: 6.914007
• 摩尔折射率: 163.4721 cm^3
• 极化性: 62.561646 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: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds