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

• ChemBase编号: 211941
• 分子式: C34H28N4O3
• 平均质量: 540.61112
• 单一同位素质量: 540.21614078
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCCc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)NCCc1ccccc1
• InChI: InChI=1S/C34H28N4O3/c39-32(35-20-19-22-11-3-1-4-12-22)25-16-8-10-18-28(25)38-33(40)29-21-26-24-15-7-9-17-27(24)36-30(26)31(37(29)34(38)41)23-13-5-2-6-14-23/h1-18,29,31,36H,19-21H2,(H,35,39)/t29-,31?/m0/s1
• InChIKey: HOUXGRMGQYQTRZ-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-phenyl-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-(2-phenylethyl)benzamide
• IUPAC传统名: 2-[(15S)-12,14-dioxo-10-phenyl-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-(2-phenylethyl)benzamide

登记号

• PubChem SID: 164267851
• PubChem CID: 16404161

理论计算性质

• Acid pKa: 12.893229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.521862
• LogD (pH = 7.4): 5.5218606
• Log P: 5.521862
• 摩尔折射率: 156.8741 cm^3
• 极化性: 60.98828 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6
• 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