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-[(4-methylphenyl)methyl]benzamide

• ChemBase编号: 214825
• 分子式: C34H27ClN4O3
• 平均质量: 575.05618
• 单一同位素质量: 574.17716842
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(cc2)C)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C34H27ClN4O3/c1-20-13-15-21(16-14-20)19-36-32(40)25-10-3-5-12-28(25)39-33(41)29-18-26-24-9-2-4-11-27(24)37-30(26)31(38(29)34(39)42)22-7-6-8-23(35)17-22/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: VEFOKRRSBBEULE-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-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]benzamide

登记号

• PubChem SID: 164270735
• PubChem CID: 16405496

理论计算性质

• Acid pKa: 12.892792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.350667
• LogD (pH = 7.4): 6.3506656
• Log P: 6.350667
• 摩尔折射率: 161.9651 cm^3
• 极化性: 62.75025 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