3-(4-methyl-1,3-thiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 691211
• 分子式: C19H21N3OS2
• 平均质量: 371.51954
• 单一同位素质量: 371.11260431
• SMILES: N(C(=O)CCc1c(ncs1)C)(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CCc1scnc1C)Cc1ccccn1
• InChI: InChI=1S/C19H21N3OS2/c1-14-6-7-17(25-14)12-22(11-16-5-3-4-10-20-16)19(23)9-8-18-15(2)21-13-24-18/h3-7,10,13H,8-9,11-12H2,1-2H3
• InChIKey: GJKCHRZYEVXGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(2-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4720576
• LogD (pH = 7.4): 3.489831
• Log P: 3.4900625
• 摩尔折射率: 101.8125 cm^3
• 极化性: 38.984814 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.58
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7