4-[(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]-N-[(4-methylphenyl)methyl]benzamide

• ChemBase编号: 215341
• 分子式: C35H30N4O4
• 平均质量: 570.6371
• 单一同位素质量: 570.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NCc2ccc(cc2)C)cc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C35H30N4O4/c1-21-10-12-22(13-11-21)20-36-33(40)23-14-16-25(17-15-23)38-34(41)30-19-28-27-8-3-4-9-29(27)37-31(28)32(39(30)35(38)42)24-6-5-7-26(18-24)43-2/h3-18,30,32,37H,19-20H2,1-2H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: LWGJIVPDOMZDGV-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(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]-N-[(4-methylphenyl)methyl]benzamide
• IUPAC传统名: 4-[(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]-N-[(4-methylphenyl)methyl]benzamide

登记号

• PubChem SID: 164271251
• PubChem CID: 16405944

理论计算性质

• 极化性: 63.409508 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 12.9161005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.5889506
• LogD (pH = 7.4): 5.5889497
• Log P: 5.588951
• 摩尔折射率: 163.6235 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds