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]-N-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase编号: 211640
• 分子式: C32H32N4O4
• 平均质量: 536.62088
• 单一同位素质量: 536.24235552
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCOC(C)C)cccc1
• Canonical SMILES: CC(OCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C32H32N4O4/c1-20(2)40-18-10-17-33-30(37)23-14-7-9-16-26(23)36-31(38)27-19-24-22-13-6-8-15-25(22)34-28(24)29(35(27)32(36)39)21-11-4-3-5-12-21/h3-9,11-16,20,27,29,34H,10,17-19H2,1-2H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: BFUTXBWMPYXTGU-BVOOQYFDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267550
• PubChem CID: 16403988

理论计算性质

• Acid pKa: 12.893433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.295095
• LogD (pH = 7.4): 4.2950935
• Log P: 4.295095
• 摩尔折射率: 152.5828 cm^3
• 极化性: 59.43314 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