N-methyl-5-(oxolan-2-yl)-N-(quinoxalin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 602051
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H19N3O2S/c1-22(12-13-11-20-14-5-2-3-6-15(14)21-13)19(23)18-9-8-17(25-18)16-7-4-10-24-16/h2-3,5-6,8-9,11,16H,4,7,10,12H2,1H3
• InChIKey: JYTXBAGYICNKQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(oxolan-2-yl)-N-(quinoxalin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(oxolan-2-yl)-N-(quinoxalin-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-methyl-N-(2-quinoxalinylmethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7896492
• LogD (pH = 7.4): 2.7896776
• Log P: 2.7896779
• 摩尔折射率: 95.8649 cm^3
• 极化性: 38.155464 Å^3
• 极化表面积: 55.32 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: 1.57
• LOG S: -3.12
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4