3-(4-methyl-1,3-thiazol-5-yl)-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 793515
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: N(C(=O)CCc1c(ncs1)C)(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cscc1)Cc1cccnc1)CCc1scnc1C
• InChI: InChI=1S/C18H19N3OS2/c1-14-17(24-13-20-14)4-5-18(22)21(11-16-6-8-23-12-16)10-15-3-2-7-19-9-15/h2-3,6-9,12-13H,4-5,10-11H2,1H3
• InChIKey: RTFBQTFSDDYSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(3-pyridinylmethyl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.557695
• LogD (pH = 7.4): 2.6292768
• Log P: 2.6302905
• 摩尔折射率: 97.4943 cm^3
• 极化性: 37.222946 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: 1.85
• LOG S: -2.09
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7