N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 618742
• 分子式: C29H30N2O4S
• 平均质量: 502.6245
• 单一同位素质量: 502.19262845
• SMILES: c1(C(=O)N(Cc2cc(OCc3sccc3)c(cc2)OC)C2CCCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)C1CCCC1
• InChI: InChI=1S/C29H30N2O4S/c1-30-18-24(28(32)23-11-5-6-12-25(23)30)29(33)31(21-8-3-4-9-21)17-20-13-14-26(34-2)27(16-20)35-19-22-10-7-15-36-22/h5-7,10-16,18,21H,3-4,8-9,17,19H2,1-2H3
• InChIKey: BKWKBZBKYFCZQM-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}-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.414697
• LogD (pH = 7.4): 5.414702
• Log P: 5.414702
• 摩尔折射率: 142.3981 cm^3
• 极化性: 54.153545 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -6.38
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7