N-tert-butyl-3-methyl-2-oxo-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 654400
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N(C(C)(C)C)Cc1ncccc1)c2)C
• Canonical SMILES: O=C(N(C(C)(C)C)Cc1ccccn1)c1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C19H21N3O3/c1-19(2,3)22(12-14-7-5-6-10-20-14)17(23)13-8-9-16-15(11-13)21(4)18(24)25-16/h5-11H,12H2,1-4H3
• InChIKey: BBYXWBBGBUCQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-methyl-2-oxo-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-tert-butyl-3-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-(tert-butyl)-3-methyl-2-oxo-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1182685
• LogD (pH = 7.4): 2.1356902
• Log P: 2.1359174
• 摩尔折射率: 93.991 cm^3
• 极化性: 35.888172 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.25
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4