2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1,4-dihydroquinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide

• ChemBase编号: 71191
• 分子式: C33H35N5O3S
• 平均质量: 581.7277
• 单一同位素质量: 581.24606101
• SMILES: C(=O)(CN1CCN(CC1)CC)Nc1c2c(sc3c2cccc3)c(cc1)c1cccc2c(=O)cc([nH]c12)N1CCOCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1[nH]c(cc2=O)N1CCOCC1
• InChI: InChI=1S/C33H35N5O3S/c1-2-36-12-14-37(15-13-36)21-30(40)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(39)20-29(35-32(22)24)38-16-18-41-19-17-38/h3-11,20H,2,12-19,21H2,1H3,(H,34,40)(H,35,39)
• InChIKey: FKOYASIKYGJOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1,4-dihydroquinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1H-quinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide
• 别名: 2-(4-Ethyl-piperazin-1-yl)-N-[4-(2-morpholin-4-yl-4-oxo-1,4-dihydro-quinolin-8-yl)-dibenzothiophen-1-yl]-acetamide

登记号

• PubChem SID: 162103605
• PubChem CID: 49858248

理论计算性质

• Acid pKa: 11.795169
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5870953
• LogD (pH = 7.4): 4.3918695
• Log P: 4.997828
• 摩尔折射率: 180.8998 cm^3
• 极化性: 67.47362 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false