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-methoxyphenyl)methyl]benzamide

• ChemBase编号: 209512
• 分子式: C34H28N4O4
• 平均质量: 556.61052
• 单一同位素质量: 556.2110554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2c(OC)cccc2)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H28N4O4/c1-42-29-18-10-5-13-22(29)20-35-32(39)24-15-7-9-17-27(24)38-33(40)28-19-25-23-14-6-8-16-26(23)36-30(25)31(37(28)34(38)41)21-11-3-2-4-12-21/h2-18,28,31,36H,19-20H2,1H3,(H,35,39)/t28-,31?/m0/s1
• InChIKey: LEARQGVMNFBBMD-NPHAVVRNSA-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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]benzamide

登记号

• PubChem SID: 164265422
• PubChem CID: 16402818

理论计算性质

• Acid pKa: 12.887753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.0755296
• LogD (pH = 7.4): 5.075528
• Log P: 5.0755296
• 摩尔折射率: 158.5823 cm^3
• 极化性: 61.646774 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds