N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-(oxan-2-ylmethyl)acetamide

• ChemBase编号: 725398
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(CC1OCCCC1)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c1-13-18(23)21(16-9-4-3-8-15(16)19-13)12-17(22)20(2)11-14-7-5-6-10-24-14/h3-4,8-9,14H,5-7,10-12H2,1-2H3
• InChIKey: RQJULBOFRSWCPF-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-(oxan-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-2-oxoquinoxalin-1-yl)-N-(oxan-2-ylmethyl)acetamide
• 别名: N-methyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.275627
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0745559
• LogD (pH = 7.4): 1.0745716
• Log P: 1.0745718
• 摩尔折射率: 92.6264 cm^3
• 极化性: 34.788338 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.1
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4