N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(1-methylpyrrolidin-2-yl)acetamide

• ChemBase编号: 320691
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(c(ncs1)C)CN(C(=O)CC1N(CCC1)C)Cc1ccccc1
• Canonical SMILES: CN1CCCC1CC(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-15-18(24-14-20-15)13-22(12-16-7-4-3-5-8-16)19(23)11-17-9-6-10-21(17)2/h3-5,7-8,14,17H,6,9-13H2,1-2H3
• InChIKey: XJUWQHSEUHCMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(1-methylpyrrolidin-2-yl)acetamide
• IUPAC传统名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(1-methylpyrrolidin-2-yl)acetamide
• 别名: N-benzyl-2-(1-methylpyrrolidin-2-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.972411
• LogD (pH = 7.4): 0.3939184
• Log P: 2.3826883
• 摩尔折射率: 98.4081 cm^3
• 极化性: 38.02888 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.88
• LOG S: -3.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6