N-(furan-2-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 752203
• 分子式: C17H18N2O2S2
• 平均质量: 346.46702
• 单一同位素质量: 346.08096983
• SMILES: N(C(=O)CCc1c(ncs1)C)(Cc1sccc1)Cc1occc1
• Canonical SMILES: O=C(N(Cc1cccs1)Cc1ccco1)CCc1scnc1C
• InChI: InChI=1S/C17H18N2O2S2/c1-13-16(23-12-18-13)6-7-17(20)19(10-14-4-2-8-21-14)11-15-5-3-9-22-15/h2-5,8-9,12H,6-7,10-11H2,1H3
• InChIKey: NLJQTUGRBMRMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)-N-(thiophen-2-ylmethyl)propanamide
• 别名: N-(2-furylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0403156
• LogD (pH = 7.4): 3.0406446
• Log P: 3.040649
• 摩尔折射率: 91.8262 cm^3
• 极化性: 35.01769 Å^3
• 极化表面积: 46.34 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: 2.5
• LOG S: -3.86
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7