N-[(3-ethoxyphenyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 610354
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: n1c(c(sc1)CCC(=O)N(Cc1cc(OCC)ccc1)CC=C)C
• Canonical SMILES: C=CCN(C(=O)CCc1scnc1C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H24N2O2S/c1-4-11-21(13-16-7-6-8-17(12-16)23-5-2)19(22)10-9-18-15(3)20-14-24-18/h4,6-8,12,14H,1,5,9-11,13H2,2-3H3
• InChIKey: GBYYOALBBAXPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-(3-ethoxybenzyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2731009
• LogD (pH = 7.4): 3.27343
• Log P: 3.2734344
• 摩尔折射率: 98.3073 cm^3
• 极化性: 37.665493 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.34
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9