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

• ChemBase编号: 215524
• 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)F)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H27FN4O3/c1-20-10-12-21(13-11-20)19-36-32(40)25-7-3-5-9-28(25)39-33(41)29-18-26-24-6-2-4-8-27(24)37-30(26)31(38(29)34(39)42)22-14-16-23(35)17-15-22/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: FTTNHIDFSOCUAL-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(4-fluorophenyl)-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]-N-[(4-methylphenyl)methyl]benzamide
• IUPAC传统名: 2-[(15S)-10-(4-fluorophenyl)-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]-N-[(4-methylphenyl)methyl]benzamide

登记号

• PubChem SID: 164271434
• PubChem CID: 16406103

理论计算性质

• Acid pKa: 12.892796
• 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