3-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

• ChemBase编号: 520156
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(NC(=O)c2cc(CN3CC(NC(=O)C)CC3)ccc2)ncc(s1)C
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cccc(c1)C(=O)Nc1ncc(s1)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-9-19-18(25-12)21-17(24)15-5-3-4-14(8-15)10-22-7-6-16(11-22)20-13(2)23/h3-5,8-9,16H,6-7,10-11H2,1-2H3,(H,20,23)(H,19,21,24)
• InChIKey: LFCFGJBSNZAWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 3-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• 别名: 3-{[3-(acetylamino)pyrrolidin-1-yl]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.332976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0901544
• LogD (pH = 7.4): 1.6745181
• Log P: 1.9654956
• 摩尔折射率: 99.8324 cm^3
• 极化性: 37.39613 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.53
• LOG S: -3.12
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5