2-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 412107
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: C(=O)(c1c(NC(=O)COC)cccc1)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: COCC(=O)Nc1ccccc1C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C20H24N2O4S/c1-25-13-19(23)21-18-7-3-2-6-17(18)20(24)22(11-15-8-10-27-14-15)12-16-5-4-9-26-16/h2-3,6-8,10,14,16H,4-5,9,11-13H2,1H3,(H,21,23)
• InChIKey: UKFYCCMJLTZOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 2-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: 2-[(methoxyacetyl)amino]-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.768432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.908331
• LogD (pH = 7.4): 2.9083135
• Log P: 2.9083312
• 摩尔折射率: 106.2193 cm^3
• 极化性: 39.869965 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.01
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8