2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase编号: 214795
• 分子式: C32H31ClN4O4
• 平均质量: 571.06594
• 单一同位素质量: 570.20338317
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCOC(C)C)cccc1
• Canonical SMILES: CC(OCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C32H31ClN4O4/c1-19(2)41-16-8-15-34-30(38)23-12-4-6-14-26(23)37-31(39)27-18-24-22-11-3-5-13-25(22)35-28(24)29(36(27)32(37)40)20-9-7-10-21(33)17-20/h3-7,9-14,17,19,27,29,35H,8,15-16,18H2,1-2H3,(H,34,38)/t27-,29?/m0/s1
• InChIKey: AZCOFKXWQLQTTA-BVOOQYFDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(3-chlorophenyl)-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]-N-[3-(propan-2-yloxy)propyl]benzamide
• IUPAC传统名: 2-[(15S)-10-(3-chlorophenyl)-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]-N-(3-isopropoxypropyl)benzamide

登记号

• PubChem SID: 164270705
• PubChem CID: 16405471

理论计算性质

• Acid pKa: 12.893429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.8991394
• LogD (pH = 7.4): 4.899138
• Log P: 4.8991394
• 摩尔折射率: 157.3876 cm^3
• 极化性: 61.294064 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 8
• 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