2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)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: 209912
• 分子式: C35H38N4O4
• 平均质量: 578.70062
• 单一同位素质量: 578.28930572
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCCCOC(C)C)cccc1
• Canonical SMILES: CC(OCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C35H38N4O4/c1-21(2)23-14-16-24(17-15-23)32-31-27(25-10-5-7-12-28(25)37-31)20-30-34(41)39(35(42)38(30)32)29-13-8-6-11-26(29)33(40)36-18-9-19-43-22(3)4/h5-8,10-17,21-22,30,32,37H,9,18-20H2,1-4H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: YAPZKSDWAFDHME-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)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: N-(3-isopropoxypropyl)-2-[(15S)-10-(4-isopropylphenyl)-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: 164265822
• PubChem CID: 16403025

理论计算性质

• Acid pKa: 12.893433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.540104
• LogD (pH = 7.4): 5.5401025
• Log P: 5.540104
• 摩尔折射率: 166.7736 cm^3
• 极化性: 64.88263 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 9
• 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