2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(thian-4-yl)acetamide

• ChemBase编号: 372558
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(C1CCSCC1)C
• Canonical SMILES: CN(C(=O)CN1CC(CC1=O)Cc1ccccc1)C1CCSCC1
• InChI: InChI=1S/C19H26N2O2S/c1-20(17-7-9-24-10-8-17)19(23)14-21-13-16(12-18(21)22)11-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3
• InChIKey: CEDSNNQGSFBNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(thian-4-yl)acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(thian-4-yl)acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.478355
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5584652
• LogD (pH = 7.4): 1.5584652
• Log P: 1.5584652
• 摩尔折射率: 98.4755 cm^3
• 极化性: 38.28781 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5