N-(3-butoxypropyl)-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: 215610
• 分子式: C33H34N4O4
• 平均质量: 550.64746
• 单一同位素质量: 550.25800559
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCOCCCC)cccc1
• Canonical SMILES: CCCCOCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C33H34N4O4/c1-2-3-19-41-20-11-18-34-31(38)24-15-8-10-17-27(24)37-32(39)28-21-25-23-14-7-9-16-26(23)35-29(25)30(36(28)33(37)40)22-12-5-4-6-13-22/h4-10,12-17,28,30,35H,2-3,11,18-21H2,1H3,(H,34,38)/t28-,30?/m0/s1
• InChIKey: CRYZHGDWSYHXPX-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butoxypropyl)-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-(3-butoxypropyl)-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: 164271520
• PubChem CID: 16406182

理论计算性质

• Acid pKa: 12.893433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.8456106
• LogD (pH = 7.4): 4.8456097
• Log P: 4.845611
• 摩尔折射率: 157.289 cm^3
• 极化性: 61.27605 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 10
• 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