2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide

• ChemBase编号: 215101
• 分子式: C34H26ClFN4O3
• 平均质量: 593.0466432
• 单一同位素质量: 592.16774661
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H26ClFN4O3/c35-22-7-5-6-21(18-22)31-30-26(24-8-1-3-10-27(24)38-30)19-29-33(42)40(34(43)39(29)31)28-11-4-2-9-25(28)32(41)37-17-16-20-12-14-23(36)15-13-20/h1-15,18,29,31,38H,16-17,19H2,(H,37,41)/t29-,31?/m0/s1
• InChIKey: LRFGHYNKCHRRAQ-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(3-chlorophenyl)-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-[2-(4-fluorophenyl)ethyl]benzamide
• IUPAC传统名: 2-[(15S)-10-(3-chlorophenyl)-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-[2-(4-fluorophenyl)ethyl]benzamide

登记号

• PubChem SID: 164271011
• PubChem CID: 16405741

理论计算性质

• Acid pKa: 12.893225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.2686086
• LogD (pH = 7.4): 6.268607
• Log P: 6.2686086
• 摩尔折射率: 161.8953 cm^3
• 极化性: 62.48193 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6
• 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