2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 212482
• 分子式: C29H25ClN4O4
• 平均质量: 528.9862
• 单一同位素质量: 528.15643298
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCOC)cccc1
• Canonical SMILES: COCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H25ClN4O4/c1-38-14-13-31-27(35)20-10-3-5-12-23(20)34-28(36)24-16-21-19-9-2-4-11-22(19)32-25(21)26(33(24)29(34)37)17-7-6-8-18(30)15-17/h2-12,15,24,26,32H,13-14,16H2,1H3,(H,31,35)/t24-,26?/m0/s1
• InChIKey: NUIMEVTUDHLKDJ-QSAPEBAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(3-chlorophenyl)-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-methoxyethyl)benzamide
• IUPAC传统名: 2-[(15S)-10-(3-chlorophenyl)-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-methoxyethyl)benzamide

登记号

• PubChem SID: 164268392
• PubChem CID: 16404484

理论计算性质

• Acid pKa: 12.891534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.065797
• LogD (pH = 7.4): 4.0657954
• Log P: 4.065797
• 摩尔折射率: 143.3548 cm^3
• 极化性: 55.774094 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