4-(2,4-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide

• ChemBase编号: 578800
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H20N4O5/c1-11-6-15(28-22-11)7-13-9-27-10-16(13)20-18(25)12-2-4-14(5-3-12)23-8-17(24)21-19(23)26/h2-6,13,16H,7-10H2,1H3,(H,20,25)(H,21,24,26)/t13-,16+/m1/s1
• InChIKey: YJXPBIVPQGDLPP-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27546036
• LogD (pH = 7.4): -0.28453377
• Log P: -0.27533782
• 摩尔折射率: 98.483 cm^3
• 极化性: 37.00741 Å^3
• 极化表面积: 113.77 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: 6
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.84
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 5