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

• ChemBase编号: 676161
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(CCCC1OCCC1)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2[nH]c1=O)CCCC1CCCO1
• InChI: InChI=1S/C19H26N2O2/c1-14-7-8-18-15(11-14)12-16(19(22)20-18)13-21(2)9-3-5-17-6-4-10-23-17/h7-8,11-12,17H,3-6,9-10,13H2,1-2H3,(H,20,22)
• InChIKey: WWCGDFGHBSBLBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3024419
• LogD (pH = 7.4): 1.2592359
• Log P: 2.930001
• 摩尔折射率: 95.9437 cm^3
• 极化性: 35.98225 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.79
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6