3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-7-fluoro-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 578451
• 分子式: C27H25FN2O3
• 平均质量: 444.4974032
• 单一同位素质量: 444.18492089
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCC1Oc2c(OC1)cccc2)CCc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)n(CCc1ccccc1)c(=O)c(c2)CNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C27H25FN2O3/c28-22-11-10-20-14-21(16-29-17-23-18-32-25-8-4-5-9-26(25)33-23)27(31)30(24(20)15-22)13-12-19-6-2-1-3-7-19/h1-11,14-15,23,29H,12-13,16-18H2
• InChIKey: DYBVKGRCSJGPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-7-fluoro-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-7-fluoro-1-(2-phenylethyl)quinolin-2-one
• 别名: 3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-7-fluoro-1-(2-phenylethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7634223
• LogD (pH = 7.4): 3.480184
• Log P: 4.432143
• 摩尔折射率: 125.2596 cm^3
• 极化性: 48.188107 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.05
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7