3-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 429492
• 分子式: C21H20N2O2S
• 平均质量: 364.4607
• 单一同位素质量: 364.12454889
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(Cc1cscc1)Cc1occc1
• Canonical SMILES: O=c1c(CN(Cc2ccsc2)Cc2ccco2)cc2c(n1C)cccc2
• InChI: InChI=1S/C21H20N2O2S/c1-22-20-7-3-2-5-17(20)11-18(21(22)24)13-23(12-16-8-10-26-15-16)14-19-6-4-9-25-19/h2-11,15H,12-14H2,1H3
• InChIKey: FPACLWKULMZNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-1-methylquinolin-2-one
• 别名: 3-{[(2-furylmethyl)(3-thienylmethyl)amino]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6809211
• LogD (pH = 7.4): 3.2741215
• Log P: 3.5743692
• 摩尔折射率: 104.9756 cm^3
• 极化性: 39.73754 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.75
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 6