4-(2,4-dioxoimidazolidin-1-yl)-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]benzamide

• ChemBase编号: 520475
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2nc3c(o2)cccc3C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H16N4O4/c1-11-3-2-4-14-17(11)22-16(27-14)9-20-18(25)12-5-7-13(8-6-12)23-10-15(24)21-19(23)26/h2-8H,9-10H2,1H3,(H,20,25)(H,21,24,26)
• InChIKey: PADGLWWRLBAJPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1632931
• LogD (pH = 7.4): 1.154215
• Log P: 1.1634109
• 摩尔折射率: 95.3414 cm^3
• 极化性: 37.082127 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.1
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4