6-methoxy-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 739036
• 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)cc(cc2)OC)CN(CC1(COC1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(CC1(C)COC1)C
• InChI: InChI=1S/C17H22N2O3/c1-17(10-22-11-17)9-19(2)8-13-6-12-7-14(21-3)4-5-15(12)18-16(13)20/h4-7H,8-11H2,1-3H3,(H,18,20)
• InChIKey: LMDDTFJHDMZWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 6-methoxy-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5811826
• LogD (pH = 7.4): 0.10507722
• Log P: 1.4854622
• 摩尔折射率: 87.7826 cm^3
• 极化性: 33.04828 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.75
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5