N-butyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

• ChemBase编号: 863620
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: n1c(c(sc1)CCC(=O)N(CC#Cc1ccccc1)CCCC)C
• Canonical SMILES: CCCCN(C(=O)CCc1scnc1C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H24N2OS/c1-3-4-14-22(15-8-11-18-9-6-5-7-10-18)20(23)13-12-19-17(2)21-16-24-19/h5-7,9-10,16H,3-4,12-15H2,1-2H3
• InChIKey: RODNBZAQVFAXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• IUPAC传统名: N-butyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• 别名: N-butyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1404576
• LogD (pH = 7.4): 4.1407866
• Log P: 4.140791
• 摩尔折射率: 97.4383 cm^3
• 极化性: 37.969227 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.58
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 9