N-[2-(4-methoxyphenyl)ethyl]-4-[(15S)-10-(4-methylphenyl)-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: 215652
• 分子式: C36H32N4O4
• 平均质量: 584.66368
• 单一同位素质量: 584.24235552
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NCCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C36H32N4O4/c1-22-7-11-24(12-8-22)33-32-29(28-5-3-4-6-30(28)38-32)21-31-35(42)39(36(43)40(31)33)26-15-13-25(14-16-26)34(41)37-20-19-23-9-17-27(44-2)18-10-23/h3-18,31,33,38H,19-21H2,1-2H3,(H,37,41)/t31-,33?/m0/s1
• InChIKey: MCBSJNKYGHQGJB-MOJIJOCKSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-4-[(15S)-10-(4-methylphenyl)-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-(4-methoxyphenyl)ethyl]-4-[(15S)-10-(4-methylphenyl)-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: 164271562
• PubChem CID: 16406219

理论计算性质

• Acid pKa: 12.91622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.877612
• LogD (pH = 7.4): 5.8776107
• Log P: 5.877612
• 摩尔折射率: 168.3785 cm^3
• 极化性: 65.25525 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 7
• 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