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

• ChemBase编号: 215705
• 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)OC)[nH]c2c1cccc2)c1c(C(=O)NC(CCCC(C)C)C)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC(CCCC(C)C)C
• InChI: InChI=1S/C35H38N4O4/c1-21(2)10-9-11-22(3)36-33(40)26-13-6-8-15-29(26)39-34(41)30-20-27-25-12-5-7-14-28(25)37-31(27)32(38(30)35(39)42)23-16-18-24(43-4)19-17-23/h5-8,12-19,21-22,30,32,37H,9-11,20H2,1-4H3,(H,36,40)/t22?,30-,32?/m0/s1
• InChIKey: MQQYBUGTMDUARS-XBKVLLNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(4-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]-N-(6-methylheptan-2-yl)benzamide
• IUPAC传统名: 2-[(15S)-10-(4-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]-N-(6-methylheptan-2-yl)benzamide

登记号

• PubChem SID: 164271615
• PubChem CID: 16406267

理论计算性质

• Acid pKa: 12.899111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.267687
• LogD (pH = 7.4): 6.2676854
• Log P: 6.267687
• 摩尔折射率: 166.0127 cm^3
• 极化性: 64.94528 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