N-cyclopropyl-2-(ethylamino)-N-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 550978
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C2CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(C1CC1)Cc1ccccc1OC)C
• InChI: InChI=1S/C18H23N3O2S/c1-4-19-18-20-12(2)16(24-18)17(22)21(14-9-10-14)11-13-7-5-6-8-15(13)23-3/h5-8,14H,4,9-11H2,1-3H3,(H,19,20)
• InChIKey: GXMXIPKLIKSRDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(ethylamino)-N-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(ethylamino)-N-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-cyclopropyl-2-(ethylamino)-N-(2-methoxybenzyl)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.33492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7398636
• LogD (pH = 7.4): 2.7400408
• Log P: 2.7400432
• 摩尔折射率: 97.2165 cm^3
• 极化性: 36.290306 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: 3.4
• LOG S: -4.62
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7