N-[(3-methoxyphenyl)methyl]-4-methyl-2-(methylamino)-N-(prop-2-en-1-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 625665
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)CC=C)c(nc(s1)NC)C
• Canonical SMILES: C=CCN(C(=O)c1sc(nc1C)NC)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O2S/c1-5-9-20(11-13-7-6-8-14(10-13)22-4)16(21)15-12(2)19-17(18-3)23-15/h5-8,10H,1,9,11H2,2-4H3,(H,18,19)
• InChIKey: ZIMSBAROXZWVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-4-methyl-2-(methylamino)-N-(prop-2-en-1-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-4-methyl-2-(methylamino)-N-(prop-2-en-1-yl)-1,3-thiazole-5-carboxamide
• 别名: N-allyl-N-(3-methoxybenzyl)-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.832528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.648734
• LogD (pH = 7.4): 2.6489182
• Log P: 2.6489205
• 摩尔折射率: 94.4194 cm^3
• 极化性: 34.930046 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.29
• LOG S: -4.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7