1-(cyclohexylmethyl)-6,7-dimethoxy-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 745511
• 分子式: C25H32N2O3S
• 平均质量: 440.59818
• 单一同位素质量: 440.21336389
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CN(Cc1cscc1)C)CC1CCCCC1
• Canonical SMILES: COc1cc2cc(CN(Cc3cscc3)C)c(=O)n(c2cc1OC)CC1CCCCC1
• InChI: InChI=1S/C25H32N2O3S/c1-26(14-19-9-10-31-17-19)16-21-11-20-12-23(29-2)24(30-3)13-22(20)27(25(21)28)15-18-7-5-4-6-8-18/h9-13,17-18H,4-8,14-16H2,1-3H3
• InChIKey: JIDYIPMFOKKQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}quinolin-2-one
• 别名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-{[methyl(3-thienylmethyl)amino]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1252348
• LogD (pH = 7.4): 3.8889468
• Log P: 4.58859
• 摩尔折射率: 126.6435 cm^3
• 极化性: 48.638714 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 4.6
• LOG S: -3.66
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6