N-(2-ethylhexyl)-2-[(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: 215404
• 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(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCC(CC)CCCC)cccc1
• Canonical SMILES: CCCCC(CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1)CC
• InChI: InChI=1S/C35H38N4O4/c1-4-6-12-22(5-2)21-36-33(40)26-16-8-10-18-29(26)39-34(41)30-20-27-25-15-7-9-17-28(25)37-31(27)32(38(30)35(39)42)23-13-11-14-24(19-23)43-3/h7-11,13-19,22,30,32,37H,4-6,12,20-21H2,1-3H3,(H,36,40)/t22?,30-,32?/m0/s1
• InChIKey: IMVSCBMRRBQEFV-XBKVLLNUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylhexyl)-2-[(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-(2-ethylhexyl)-2-[(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: 164271314
• PubChem CID: 16406002

理论计算性质

• Acid pKa: 12.893267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.373634
• LogD (pH = 7.4): 6.373633
• Log P: 6.3736343
• 摩尔折射率: 166.1179 cm^3
• 极化性: 64.94534 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