4-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 454091
• 分子式: C18H19N5O4S
• 平均质量: 401.43956
• 单一同位素质量: 401.11577511
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2nc(sc2)N2CCOCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C18H19N5O4S/c24-15-10-23(17(26)21-15)14-3-1-12(2-4-14)16(25)19-9-13-11-28-18(20-13)22-5-7-27-8-6-22/h1-4,11H,5-10H2,(H,19,25)(H,21,24,26)
• InChIKey: SKUJCTWYBFWCLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.064495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5437874
• LogD (pH = 7.4): 0.5350612
• Log P: 0.54426163
• 摩尔折射率: 101.9707 cm^3
• 极化性: 38.191643 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.48
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5