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-(3-methylbutyl)benzamide

• ChemBase编号: 212614
• 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(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)NCCC(C)C)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCC(C)C
• InChI: InChI=1S/C32H32N4O4/c1-19(2)16-17-33-30(37)23-9-5-7-11-26(23)36-31(38)27-18-24-22-8-4-6-10-25(22)34-28(24)29(35(27)32(36)39)20-12-14-21(40-3)15-13-20/h4-15,19,27,29,34H,16-18H2,1-3H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: YJAMOJMLMVBEKP-BVOOQYFDSA-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-(3-methylbutyl)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-(3-methylbutyl)benzamide

登记号

• PubChem SID: 164268524
• PubChem CID: 16404561

理论计算性质

• Acid pKa: 12.893495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.961974
• LogD (pH = 7.4): 4.961973
• Log P: 4.9619746
• 摩尔折射率: 152.3919 cm^3
• 极化性: 59.415997 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 7
• 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