2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)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: 209176
• 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(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCc2c(OC)cccc2)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C37H34N4O4/c1-22(2)23-16-18-24(19-17-23)34-33-28(26-11-5-7-13-29(26)39-33)20-31-36(43)41(37(44)40(31)34)30-14-8-6-12-27(30)35(42)38-21-25-10-4-9-15-32(25)45-3/h4-19,22,31,34,39H,20-21H2,1-3H3,(H,38,42)/t31-,34?/m0/s1
• InChIKey: QFVUTFLEJUGRRH-PTYUOYDSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)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)-10-(4-isopropylphenyl)-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-[(2-methoxyphenyl)methyl]benzamide

登记号

• PubChem SID: 164265086
• PubChem CID: 16402641

理论计算性质

• Acid pKa: 12.887753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.3205385
• LogD (pH = 7.4): 6.320537
• Log P: 6.3205385
• 摩尔折射率: 172.7731 cm^3
• 极化性: 67.09789 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