N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 419669
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(=O)n(c2c(o1)ccc(c2)C(=O)NCc1c(nccc1)N(CC)CC)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ccc2c(c1)n(C)c(=O)o2)CC
• InChI: InChI=1S/C19H22N4O3/c1-4-23(5-2)17-14(7-6-10-20-17)12-21-18(24)13-8-9-16-15(11-13)22(3)19(25)26-16/h6-11H,4-5,12H2,1-3H3,(H,21,24)
• InChIKey: AJORWGUNBXOXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3784685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4911191
• LogD (pH = 7.4): 2.168212
• Log P: 2.1929271
• 摩尔折射率: 100.0502 cm^3
• 极化性: 37.037094 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.72
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6