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

• ChemBase编号: 731106
• 分子式: C19H21N3OS2
• 平均质量: 371.51954
• 单一同位素质量: 371.11260431
• SMILES: c1(CC(=O)N(Cc2c(ncs2)C)Cc2ccccc2)sc(nc1C)C
• Canonical SMILES: Cc1nc(c(s1)CC(=O)N(Cc1scnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C19H21N3OS2/c1-13-18(24-12-20-13)11-22(10-16-7-5-4-6-8-16)19(23)9-17-14(2)21-15(3)25-17/h4-8,12H,9-11H2,1-3H3
• InChIKey: MMTFTIVLFGBUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(dimethyl-1,3-thiazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-benzyl-2-(dimethyl-1,3-thiazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: N-benzyl-2-(2,4-dimethyl-1,3-thiazol-5-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): 2.6665015
• LogD (pH = 7.4): 2.6685927
• Log P: 2.6686194
• 摩尔折射率: 101.8151 cm^3
• 极化性: 38.922897 Å^3
• 极化表面积: 46.09 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: 2.56
• LOG S: -4.09
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6