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

• ChemBase编号: 584575
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1oc2c(n1)cc(cc2)C(C)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-10-16(11(2)24-23-10)17(20)18(25)21-9-15-22-13-8-12(19(3,4)5)6-7-14(13)26-15/h6-8,17H,9,20H2,1-5H3,(H,21,25)(H,23,24)
• InChIKey: RZLRRUAUMDGUON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.599764
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.33035836
• LogD (pH = 7.4): 1.2373494
• Log P: 1.5301182
• 摩尔折射率: 99.7794 cm^3
• 极化性: 39.28858 Å^3
• 极化表面积: 109.83 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: 3
• Log P: 2.83
• LOG S: -4.21
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 5