2,3-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)quinoxaline-6-carboxamide

• ChemBase编号: 830533
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: N(C(=O)c1cc2nc(c(nc2cc1)C)C)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C21H23N3O2S/c1-14-15(2)23-20-10-17(5-6-19(20)22-14)21(25)24(11-16-7-9-27-13-16)12-18-4-3-8-26-18/h5-7,9-10,13,18H,3-4,8,11-12H2,1-2H3
• InChIKey: LRPCVTFZDOISCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)quinoxaline-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7832398
• LogD (pH = 7.4): 2.7833142
• Log P: 2.7833152
• 摩尔折射率: 105.4783 cm^3
• 极化性: 41.66618 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.69
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5