N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}acetamide

• ChemBase编号: 378104
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CSCc2c(C)cccc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSCc1ccccc1C
• InChI: InChI=1S/C19H24N2O3S/c1-13-5-3-4-6-15(13)11-25-12-19(22)20-18-10-23-9-16(18)8-17-7-14(2)21-24-17/h3-7,16,18H,8-12H2,1-2H3,(H,20,22)/t16-,18+/m1/s1
• InChIKey: LMIHOEJLFCZSDD-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.842153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1600053
• LogD (pH = 7.4): 2.1600106
• Log P: 2.1600108
• 摩尔折射率: 100.3333 cm^3
• 极化性: 38.40665 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.63
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7