N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 386488
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(n2c(nc1C)ccc(c2)C)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1c(C)nc2n1cc(C)cc2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H21N3O3S/c1-4-18(13-7-8-23(21,22)10-13)16(20)15-12(3)17-14-6-5-11(2)9-19(14)15/h5-6,9,13H,4,7-8,10H2,1-3H3
• InChIKey: ZCQAYBRHXGWNTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36090186
• LogD (pH = 7.4): -0.24252896
• Log P: -0.2407739
• 摩尔折射率: 89.618 cm^3
• 极化性: 34.19339 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.97
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 3