2-(ethylamino)-N-[3-methoxy-4-(3-methylbutanamido)phenyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 649193
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(c(nc(s1)NCC)C)C(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: CCNc1nc(c(s1)C(=O)Nc1ccc(c(c1)OC)NC(=O)CC(C)C)C
• InChI: InChI=1S/C19H26N4O3S/c1-6-20-19-21-12(4)17(27-19)18(25)22-13-7-8-14(15(10-13)26-5)23-16(24)9-11(2)3/h7-8,10-11H,6,9H2,1-5H3,(H,20,21)(H,22,25)(H,23,24)
• InChIKey: NNWXFVJZNOKOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[3-methoxy-4-(3-methylbutanamido)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[3-methoxy-4-(3-methylbutanamido)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.97065
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.013626
• LogD (pH = 7.4): 3.0137193
• Log P: 3.0137317
• 摩尔折射率: 110.6939 cm^3
• 极化性: 40.268963 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.86
• LOG S: -4.49
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 8