3-({1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 504562
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cc1csc(n1)C
• InChI: InChI=1S/C18H21N3O2S/c1-12-20-16(11-24-12)9-17(22)21-6-5-14(10-21)7-13-3-2-4-15(8-13)18(19)23/h2-4,8,11,14H,5-7,9-10H2,1H3,(H2,19,23)
• InChIKey: JSKOQRWCKLUUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6175368
• LogD (pH = 7.4): 1.6188776
• Log P: 1.6188947
• 摩尔折射率: 94.0453 cm^3
• 极化性: 35.677666 Å^3
• 极化表面积: 76.29 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.83
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 5