N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 718601
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCC(c1occc1)N(C)C
• Canonical SMILES: CN(C(c1ccco1)CNC(=O)c1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C19H21N3O3/c1-21(2)16(17-9-6-10-25-17)12-20-18(23)14-11-13-7-4-5-8-15(13)22(3)19(14)24/h4-11,16H,12H2,1-3H3,(H,20,23)
• InChIKey: IUIRKJJBZVEFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-furyl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.753058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64991826
• LogD (pH = 7.4): 0.9818511
• Log P: 1.3283163
• 摩尔折射率: 95.8811 cm^3
• 极化性: 36.391636 Å^3
• 极化表面积: 65.79 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: 1.83
• LOG S: -3.24
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 5