N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-[3-(oxolan-2-yl)propyl]acetamide

• ChemBase编号: 706753
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C19H25N3O3/c1-14-19(24)22(17-10-4-3-9-16(17)20-14)13-18(23)21(2)11-5-7-15-8-6-12-25-15/h3-4,9-10,15H,5-8,11-13H2,1-2H3
• InChIKey: IQZDAHPOODPRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-[3-(oxolan-2-yl)propyl]acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-2-oxoquinoxalin-1-yl)-N-[3-(oxolan-2-yl)propyl]acetamide
• 别名: N-methyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)-N-[3-(tetrahydrofuran-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.301308
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2073096
• LogD (pH = 7.4): 1.2073253
• Log P: 1.2073256
• 摩尔折射率: 97.5354 cm^3
• 极化性: 36.625515 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.06
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6