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-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 215328
• 分子式: C32H30ClN5O4
• 平均质量: 584.0647
• 单一同位素质量: 583.19863215
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C32H30ClN5O4/c33-21-7-5-6-20(18-21)29-28-24(22-8-1-3-10-25(22)35-28)19-27-31(40)38(32(41)37(27)29)26-11-4-2-9-23(26)30(39)34-12-13-36-14-16-42-17-15-36/h1-11,18,27,29,35H,12-17,19H2,(H,34,39)/t27-,29?/m0/s1
• InChIKey: ZOFSAWFONSYPLM-BVOOQYFDSA-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-(morpholin-4-yl)ethyl]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-(morpholin-4-yl)ethyl]benzamide

登记号

• PubChem SID: 164271238
• PubChem CID: 16405931

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 12.892423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3374174
• LogD (pH = 7.4): 3.8980544
• Log P: 3.9129164
• 摩尔折射率: 159.4049 cm^3
• 极化性: 62.09571 Å^3
• 极化表面积: 97.98 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds