N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 564630
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C19H24N4O4/c1-19(2,3)11-6-7-14-12(8-11)21-16(27-14)10-20-15(24)9-13-17(25)23(5)18(26)22(13)4/h6-8,13H,9-10H2,1-5H3,(H,20,24)
• InChIKey: RQKBIHAQDWAMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.988461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.030132
• LogD (pH = 7.4): 1.0301318
• Log P: 1.0301329
• 摩尔折射率: 97.3583 cm^3
• 极化性: 38.76566 Å^3
• 极化表面积: 95.75 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: 1
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5