N-cyclohexyl-2-[(15S)-10-(4-methoxyphenyl)-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: 213393
• 分子式: C33H32N4O4
• 平均质量: 548.63158
• 单一同位素质量: 548.24235552
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)NC2CCCCC2)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC1CCCCC1
• InChI: InChI=1S/C33H32N4O4/c1-41-22-17-15-20(16-18-22)30-29-25(23-11-5-7-13-26(23)35-29)19-28-32(39)37(33(40)36(28)30)27-14-8-6-12-24(27)31(38)34-21-9-3-2-4-10-21/h5-8,11-18,21,28,30,35H,2-4,9-10,19H2,1H3,(H,34,38)/t28-,30?/m0/s1
• InChIKey: PJDAAKSWFCSKGK-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[(15S)-10-(4-methoxyphenyl)-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-cyclohexyl-2-[(15S)-10-(4-methoxyphenyl)-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: 164269303
• PubChem CID: 16405021

理论计算性质

• Acid pKa: 12.898929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.1503267
• LogD (pH = 7.4): 5.150326
• Log P: 5.1503267
• 摩尔折射率: 154.9839 cm^3
• 极化性: 60.528263 Å^3
• 极化表面积: 94.74 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