N-[(4-fluorophenyl)methyl]-2-[(15S)-10-(4-methylphenyl)-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: 224100
• 分子式: C34H27FN4O3
• 平均质量: 558.6015832
• 单一同位素质量: 558.20671896
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(F)cc2)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C34H27FN4O3/c1-20-10-14-22(15-11-20)31-30-26(24-6-2-4-8-27(24)37-30)18-29-33(41)39(34(42)38(29)31)28-9-5-3-7-25(28)32(40)36-19-21-12-16-23(35)17-13-21/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: XAPJVXMFBBZREP-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-[(15S)-10-(4-methylphenyl)-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)methyl]-2-[(15S)-10-(4-methylphenyl)-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: 164280010
• PubChem CID: 44666565

理论计算性质

• Acid pKa: 12.892046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.889324
• LogD (pH = 7.4): 5.8893228
• Log P: 5.889324
• 摩尔折射率: 157.3767 cm^3
• 极化性: 60.535915 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: Derivatives & analogs of Natural Compounds