N-[(5-methylthiophen-2-yl)methyl]-2-propyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 667469
• 分子式: C19H21N3OS2
• 平均质量: 371.51954
• 单一同位素质量: 371.11260431
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C19H21N3OS2/c1-3-6-18-21-17(13-24-18)19(23)22(11-15-7-4-5-10-20-15)12-16-9-8-14(2)25-16/h4-5,7-10,13H,3,6,11-12H2,1-2H3
• InChIKey: MKQSQTCNCLIONQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.437878
• LogD (pH = 7.4): 4.4553113
• Log P: 4.4555383
• 摩尔折射率: 101.9271 cm^3
• 极化性: 38.7887 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: 2.53
• LOG S: -2.77
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7