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-(furan-2-ylmethyl)benzamide

• ChemBase编号: 213178
• 分子式: C31H23FN4O4
• 平均质量: 534.5371232
• 单一同位素质量: 534.17033346
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCc2occc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccco1
• InChI: InChI=1S/C31H23FN4O4/c32-19-13-11-18(12-14-19)28-27-23(21-7-1-3-9-24(21)34-27)16-26-30(38)36(31(39)35(26)28)25-10-4-2-8-22(25)29(37)33-17-20-6-5-15-40-20/h1-15,26,28,34H,16-17H2,(H,33,37)/t26-,28?/m0/s1
• InChIKey: ZEYFIXODOKRJDA-QODXOHEASA-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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)benzamide

登记号

• PubChem SID: 164269088
• PubChem CID: 16404902

理论计算性质

• Acid pKa: 12.874552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.436149
• LogD (pH = 7.4): 4.436148
• Log P: 4.4361496
• 摩尔折射率: 144.7264 cm^3
• 极化性: 55.649532 Å^3
• 极化表面积: 98.65 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