N-cyclooctyl-4-[(15S)-10-(3-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: 215398
• 分子式: C35H36N4O4
• 平均质量: 576.68474
• 单一同位素质量: 576.27365565
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NC2CCCCCCC2)cc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C35H36N4O4/c1-43-26-13-9-10-23(20-26)32-31-28(27-14-7-8-15-29(27)37-31)21-30-34(41)38(35(42)39(30)32)25-18-16-22(17-19-25)33(40)36-24-11-5-3-2-4-6-12-24/h7-10,13-20,24,30,32,37H,2-6,11-12,21H2,1H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: FPTPDSNDZFOZAZ-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-[(15S)-10-(3-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-cyclooctyl-4-[(15S)-10-(3-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: 164271308
• PubChem CID: 16405996

理论计算性质

• Acid pKa: 12.91811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.039463
• LogD (pH = 7.4): 6.039463
• Log P: 6.0394645
• 摩尔折射率: 164.1859 cm^3
• 极化性: 64.21159 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