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]-N-(4-phenylbutan-2-yl)benzamide

• ChemBase编号: 214841
• 分子式: C37H34N4O4
• 平均质量: 598.69026
• 单一同位素质量: 598.25800559
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NC(CCc2ccccc2)C)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C37H34N4O4/c1-23(19-20-24-11-4-3-5-12-24)38-35(42)28-16-7-9-18-31(28)41-36(43)32-22-29-27-15-6-8-17-30(27)39-33(29)34(40(32)37(41)44)25-13-10-14-26(21-25)45-2/h3-18,21,23,32,34,39H,19-20,22H2,1-2H3,(H,38,42)/t23?,32-,34?/m0/s1
• InChIKey: LBCGGHHMCPFVMG-FEBIIHTJSA-N

名称和登记号

名称

• IUPAC标准名: 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]-N-(4-phenylbutan-2-yl)benzamide
• IUPAC传统名: 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]-N-(4-phenylbutan-2-yl)benzamide

登记号

• PubChem SID: 164270751
• PubChem CID: 16405512

理论计算性质

• Acid pKa: 12.899096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.225334
• LogD (pH = 7.4): 6.225333
• Log P: 6.2253346
• 摩尔折射率: 172.3571 cm^3
• 极化性: 67.18014 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 8
• 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