6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 490216
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1cnccc1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc2cc(CNCc3cccnc3)c(=O)n(c2cc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C26H27N3O3/c1-18-6-8-19(9-7-18)17-29-23-13-25(32-3)24(31-2)12-21(23)11-22(26(29)30)16-28-15-20-5-4-10-27-14-20/h4-14,28H,15-17H2,1-3H3
• InChIKey: WTSNEMHBPQUNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-{[(pyridin-3-ylmethyl)amino]methyl}quinolin-2-one
• 别名: 6,7-dimethoxy-1-(4-methylbenzyl)-3-{[(3-pyridinylmethyl)amino]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91861254
• LogD (pH = 7.4): 2.651584
• Log P: 3.331039
• 摩尔折射率: 125.9949 cm^3
• 极化性: 48.291317 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.6
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6