N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(1,3-thiazol-4-yl)acetamide

• ChemBase编号: 521998
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: N1(Cc2c(C)cccc2)CC(CNC(=O)Cc2ncsc2)CC1
• Canonical SMILES: O=C(Cc1cscn1)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C18H23N3OS/c1-14-4-2-3-5-16(14)11-21-7-6-15(10-21)9-19-18(22)8-17-12-23-13-20-17/h2-5,12-13,15H,6-11H2,1H3,(H,19,22)
• InChIKey: AGPYFDIYFHXPHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94247884
• LogD (pH = 7.4): 0.46327516
• Log P: 2.39466
• 摩尔折射率: 94.144 cm^3
• 极化性: 36.193214 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.52
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6