N-[2-(3-chlorophenyl)ethyl]-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]benzamide

• ChemBase编号: 215402
• 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(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCCc2cc(Cl)ccc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C34H26ClFN4O3/c35-22-7-5-6-20(18-22)16-17-37-32(41)25-9-2-4-11-28(25)40-33(42)29-19-26-24-8-1-3-10-27(24)38-30(26)31(39(29)34(40)43)21-12-14-23(36)15-13-21/h1-15,18,29,31,38H,16-17,19H2,(H,37,41)/t29-,31?/m0/s1
• InChIKey: BWJLKHMBBBJIRR-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-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]benzamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-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]benzamide

登记号

• PubChem SID: 164271312
• PubChem CID: 16406000

理论计算性质

• Acid pKa: 12.893229
• 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: 62.481564 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