1-(cyclohexylmethyl)-6,7-dimethoxy-3-(morpholin-4-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 458925
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CN1CCOCC1)CC1CCCCC1
• Canonical SMILES: COc1cc2cc(CN3CCOCC3)c(=O)n(c2cc1OC)CC1CCCCC1
• InChI: InChI=1S/C23H32N2O4/c1-27-21-13-18-12-19(16-24-8-10-29-11-9-24)23(26)25(20(18)14-22(21)28-2)15-17-6-4-3-5-7-17/h12-14,17H,3-11,15-16H2,1-2H3
• InChIKey: GNDAPTNWKVBMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-(morpholin-4-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-(morpholin-4-ylmethyl)quinolin-2-one
• 别名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-(4-morpholinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9487463
• LogD (pH = 7.4): 2.8271618
• Log P: 2.8651745
• 摩尔折射率: 113.9996 cm^3
• 极化性: 44.046707 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -1.91
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4