1-[(3-fluorophenyl)methyl]-6-methyl-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 650280
• 分子式: C26H26FN3O
• 平均质量: 415.5025432
• 单一同位素质量: 415.20599069
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CN(CCc1ncccc1)C)Cc1cc(F)ccc1
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2n(c1=O)Cc1cccc(c1)F)CCc1ccccn1
• InChI: InChI=1S/C26H26FN3O/c1-19-9-10-25-21(14-19)16-22(18-29(2)13-11-24-8-3-4-12-28-24)26(31)30(25)17-20-6-5-7-23(27)15-20/h3-10,12,14-16H,11,13,17-18H2,1-2H3
• InChIKey: MJOKQJNZDRAVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-6-methyl-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-6-methyl-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)quinolin-2-one
• 别名: 1-(3-fluorobenzyl)-6-methyl-3-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5005736
• LogD (pH = 7.4): 3.2294683
• Log P: 4.490616
• 摩尔折射率: 122.7568 cm^3
• 极化性: 46.51271 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7