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

• ChemBase编号: 520148
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(Cc1cscc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C21H23N3O2S/c1-15-21(26)24(19-9-5-4-8-18(19)22-15)13-20(25)23(17-6-2-3-7-17)12-16-10-11-27-14-16/h4-5,8-11,14,17H,2-3,6-7,12-13H2,1H3
• InChIKey: BSUURIUYAVEIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(3-methyl-2-oxoquinoxalin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclopentyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.186934
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0710151
• LogD (pH = 7.4): 3.0710309
• Log P: 3.071031
• 摩尔折射率: 107.9023 cm^3
• 极化性: 40.487217 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.29
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5