N-(2-hydroxyethyl)-3-(3-hydroxyquinoxalin-2-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 445216
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(Cc1sc(cc1)C)CCO)O
• Canonical SMILES: OCCN(C(=O)CCc1nc2ccccc2nc1O)Cc1ccc(s1)C
• InChI: InChI=1S/C19H21N3O3S/c1-13-6-7-14(26-13)12-22(10-11-23)18(24)9-8-17-19(25)21-16-5-3-2-4-15(16)20-17/h2-7,23H,8-12H2,1H3,(H,21,25)
• InChIKey: FUTSDHZVGCWGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(3-hydroxyquinoxalin-2-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-(3-hydroxyquinoxalin-2-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-(2-hydroxyethyl)-3-(3-hydroxy-2-quinoxalinyl)-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.039262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7797115
• LogD (pH = 7.4): 2.7796278
• Log P: 2.7797263
• 摩尔折射率: 99.6963 cm^3
• 极化性: 39.545876 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.38
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7