3-methyl-1-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 663515
• 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)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C19H25N3O3/c1-3-10-25-13-15-8-9-21(11-15)18(23)12-22-17-7-5-4-6-16(17)20-14(2)19(22)24/h4-7,15H,3,8-13H2,1-2H3
• InChIKey: ZNJSIYWXNKESIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}quinoxalin-2-one
• 别名: 3-methyl-1-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.264047
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1095035
• LogD (pH = 7.4): 1.1095192
• Log P: 1.1095194
• 摩尔折射率: 97.637 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: 1.05
• LOG S: -2.6
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6