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

• ChemBase编号: 621192
• 分子式: C17H18ClFN2O4
• 平均质量: 368.7872232
• 单一同位素质量: 368.09391297
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)COc2cc(c(cc2)F)Cl)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H18ClFN2O4/c1-10-4-13(25-21-10)5-11-7-23-8-16(11)20-17(22)9-24-12-2-3-15(19)14(18)6-12/h2-4,6,11,16H,5,7-9H2,1H3,(H,20,22)/t11-,16+/m1/s1
• InChIKey: VLWNYQLYWORUNO-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.555194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6759641
• LogD (pH = 7.4): 1.6759428
• Log P: 1.6759697
• 摩尔折射率: 89.1334 cm^3
• 极化性: 34.15264 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: 2.29
• LOG S: -3.84
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6