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

• ChemBase编号: 215031
• 分子式: C34H32N4O3
• 平均质量: 544.64288
• 单一同位素质量: 544.2474409
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCCC2=CCCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)NCCC1=CCCCC1
• InChI: InChI=1S/C34H32N4O3/c39-32(35-20-19-22-11-3-1-4-12-22)25-16-8-10-18-28(25)38-33(40)29-21-26-24-15-7-9-17-27(24)36-30(26)31(37(29)34(38)41)23-13-5-2-6-14-23/h2,5-11,13-18,29,31,36H,1,3-4,12,19-21H2,(H,35,39)/t29-,31?/m0/s1
• InChIKey: LMJGMRBAYRQRCS-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(15S)-12,14-dioxo-10-phenyl-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-(cyclohex-1-en-1-yl)ethyl]-2-[(15S)-12,14-dioxo-10-phenyl-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: 164270941
• PubChem CID: 16405680

理论计算性质

• Acid pKa: 12.893238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.5840464
• LogD (pH = 7.4): 5.584045
• Log P: 5.5840464
• 摩尔折射率: 158.7795 cm^3
• 极化性: 61.46748 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