7-chloro-3-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 400500
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN(C(Cc1ncccc1C)C)C
• Canonical SMILES: CN(C(Cc1ncccc1C)C)Cc1cc2ccc(cc2[nH]c1=O)Cl
• InChI: InChI=1S/C20H22ClN3O/c1-13-5-4-8-22-18(13)9-14(2)24(3)12-16-10-15-6-7-17(21)11-19(15)23-20(16)25/h4-8,10-11,14H,9,12H2,1-3H3,(H,23,25)
• InChIKey: BPOHMYVMSZFRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)-1H-quinolin-2-one
• 别名: 7-chloro-3-({methyl[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.278299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5978022
• LogD (pH = 7.4): 2.2437508
• Log P: 3.7799947
• 摩尔折射率: 104.0355 cm^3
• 极化性: 39.12998 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.83
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5