3-{[(3-hydroxypropyl)amino]methyl}-6,7-dimethoxy-1-[(4-methylphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 699601
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCCCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCCNCc1cc2cc(OC)c(cc2n(c1=O)Cc1ccc(cc1)C)OC
• InChI: InChI=1S/C23H28N2O4/c1-16-5-7-17(8-6-16)15-25-20-13-22(29-3)21(28-2)12-18(20)11-19(23(25)27)14-24-9-4-10-26/h5-8,11-13,24,26H,4,9-10,14-15H2,1-3H3
• InChIKey: VGWPFAVHHKLWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-hydroxypropyl)amino]methyl}-6,7-dimethoxy-1-[(4-methylphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3-hydroxypropyl)amino]methyl}-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
• 别名: 3-{[(3-hydroxypropyl)amino]methyl}-6,7-dimethoxy-1-(4-methylbenzyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.933823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7226157
• LogD (pH = 7.4): 0.883229
• Log P: 2.194096
• 摩尔折射率: 114.6969 cm^3
• 极化性: 43.894062 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.0
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7