4-(2,4-dioxoimidazolidin-1-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)benzamide

• ChemBase编号: 531740
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC2c3nc(sc3CCC2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C18H18N4O3S/c1-10-19-16-13(3-2-4-14(16)26-10)20-17(24)11-5-7-12(8-6-11)22-9-15(23)21-18(22)25/h5-8,13H,2-4,9H2,1H3,(H,20,24)(H,21,23,25)
• InChIKey: GXGHFJVBKUJQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.364149
• LogD (pH = 7.4): 1.3577245
• Log P: 1.3669544
• 摩尔折射率: 95.63 cm^3
• 极化性: 36.140614 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3