3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 792668
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C17H22N2O3/c1-3-19(15-9-22-10-16(15)20)8-13-7-12-5-4-11(2)6-14(12)18-17(13)21/h4-7,15-16,20H,3,8-10H2,1-2H3,(H,18,21)/t15-,16-/m0/s1
• InChIKey: LYVHGJDBSNGBCC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-7-methyl-1H-quinolin-2-one
• 别名: 3-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.340861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98724014
• LogD (pH = 7.4): 0.7792716
• Log P: 1.5018293
• 摩尔折射率: 87.6348 cm^3
• 极化性: 32.916 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.8
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4