N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 415035
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(c2c(no1)cccc2)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC(=O)c1onc2c1cccc2)C
• InChI: InChI=1S/C22H19N3O3/c1-14-7-5-8-15(2)19(14)27-22-16(9-6-12-23-22)13-24-21(26)20-17-10-3-4-11-18(17)25-28-20/h3-12H,13H2,1-2H3,(H,24,26)
• InChIKey: VGNRZYCGYYWVLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,1-benzoxazole-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.207241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.335759
• LogD (pH = 7.4): 4.3358173
• Log P: 4.335824
• 摩尔折射率: 106.5232 cm^3
• 极化性: 41.07317 Å^3
• 极化表面积: 77.25 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: 3.34
• LOG S: -4.78
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5