N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 638940
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(n1C)c1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H22N2O3S/c1-3-20(15-11-12-24(22,23)13-15)18(21)17-10-9-16(19(17)2)14-7-5-4-6-8-14/h4-10,15H,3,11-13H2,1-2H3
• InChIKey: VBHARHRKLXUPCR-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-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1-methyl-5-phenylpyrrole-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.38
• LOG S: -2.05
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 94.7761 cm^3
• 极化性: 38.0619 Å^3
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1989175
• LogD (pH = 7.4): 1.1989176
• Log P: 1.1989176