2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 788480
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(sc(nc1C)N)CC(=O)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cc1sc(nc1C)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O2S/c1-4-8-20(11-13-6-5-7-14(9-13)22-3)16(21)10-15-12(2)19-17(18)23-15/h4-7,9H,1,8,10-11H2,2-3H3,(H2,18,19)
• InChIKey: UNBZUPFASNDIIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.838003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2703972
• LogD (pH = 7.4): 2.3266127
• Log P: 2.3273816
• 摩尔折射率: 92.9774 cm^3
• 极化性: 35.123962 Å^3
• 极化表面积: 68.45 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: 1.88
• LOG S: -3.23
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7