4-[(15S)-10-(4-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-(propan-2-yl)phenyl]benzamide

• ChemBase编号: 215267
• 分子式: C36H32N4O4
• 平均质量: 584.66368
• 单一同位素质量: 584.24235552
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1ccc(C(=O)Nc2ccc(cc2)C(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C36H32N4O4/c1-21(2)22-8-14-25(15-9-22)37-34(41)24-10-16-26(17-11-24)39-35(42)31-20-29-28-6-4-5-7-30(28)38-32(29)33(40(31)36(39)43)23-12-18-27(44-3)19-13-23/h4-19,21,31,33,38H,20H2,1-3H3,(H,37,41)/t31-,33?/m0/s1
• InChIKey: FLYAPFOINOGJMA-MOJIJOCKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(15S)-10-(4-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-(propan-2-yl)phenyl]benzamide
• IUPAC传统名: N-(4-isopropylphenyl)-4-[(15S)-10-(4-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]benzamide

登记号

• PubChem SID: 164271177
• PubChem CID: 16405879

理论计算性质

• Acid pKa: 12.069228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.613634
• LogD (pH = 7.4): 6.613625
• Log P: 6.613634
• 摩尔折射率: 169.7189 cm^3
• 极化性: 65.4384 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