1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 334584
• 分子式: C29H30N2O4S
• 平均质量: 502.6245
• 单一同位素质量: 502.19262845
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C29H30N2O4S/c1-30-19-26(28(32)25-9-2-3-10-27(25)30)29(33)31(18-24-8-5-13-34-24)17-22-6-4-7-23(16-22)35-14-11-21-12-15-36-20-21/h2-4,6-7,9-10,12,15-16,19-20,24H,5,8,11,13-14,17-18H2,1H3
• InChIKey: PRXAGTCDHWBUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)quinoline-3-carboxamide
• 别名: 1-methyl-4-oxo-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}-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): 4.792478
• LogD (pH = 7.4): 4.792482
• Log P: 4.792482
• 摩尔折射率: 142.7473 cm^3
• 极化性: 54.08688 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -6.49
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 9