N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 850331
• 分子式: C28H32N2O4S
• 平均质量: 492.62968
• 单一同位素质量: 492.20827851
• SMILES: c1(C(=O)N(Cc2cc(OCc3sccc3)c(cc2)OC)C2CCCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1cc2CCCCc2[nH]c1=O)C1CCCC1
• InChI: InChI=1S/C28H32N2O4S/c1-33-25-13-12-19(15-26(25)34-18-22-10-6-14-35-22)17-30(21-8-3-4-9-21)28(32)23-16-20-7-2-5-11-24(20)29-27(23)31/h6,10,12-16,21H,2-5,7-9,11,17-18H2,1H3,(H,29,31)
• InChIKey: ZMKASDBDWFHGHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.594498
• LogD (pH = 7.4): 4.5943956
• Log P: 4.5945005
• 摩尔折射率: 138.6138 cm^3
• 极化性: 52.824787 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -7.61
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 7