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

• ChemBase编号: 732028
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)COc2c(cc(cc2)Cl)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C18H21ClN2O4/c1-11-5-14(19)3-4-17(11)24-10-18(22)20-16-9-23-8-13(16)7-15-6-12(2)21-25-15/h3-6,13,16H,7-10H2,1-2H3,(H,20,22)/t13-,16+/m1/s1
• InChIKey: ZEBBDGSVYLCLTH-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.292468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0466838
• LogD (pH = 7.4): 2.0466843
• Log P: 2.0466893
• 摩尔折射率: 93.9582 cm^3
• 极化性: 36.10833 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: 2.37
• LOG S: -3.88
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6