2-(2,3-dimethylphenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 373134
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)COc2c(c(ccc2)C)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)COc1cccc(c1C)C
• InChI: InChI=1S/C19H24N2O4/c1-12-5-4-6-18(14(12)3)24-11-19(22)20-17-10-23-9-15(17)8-16-7-13(2)21-25-16/h4-7,15,17H,8-11H2,1-3H3,(H,20,22)/t15-,17+/m1/s1
• InChIKey: XVPFZVFZTTWDST-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(2,3-dimethylphenoxy)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.063164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9560605
• LogD (pH = 7.4): 1.9560649
• Log P: 1.9560659
• 摩尔折射率: 94.1946 cm^3
• 极化性: 35.961517 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.55
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6