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

• ChemBase编号: 487659
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCc2sccc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1cccs1
• InChI: InChI=1S/C16H20N2O3S/c1-11-7-13(21-18-11)8-12-9-20-10-15(12)17-16(19)5-4-14-3-2-6-22-14/h2-3,6-7,12,15H,4-5,8-10H2,1H3,(H,17,19)/t12-,15+/m1/s1
• InChIKey: MEEGERZQFZSFQC-DOMZBBRYSA-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]-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(thiophen-2-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.870644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6041039
• LogD (pH = 7.4): 1.6041093
• Log P: 1.6041094
• 摩尔折射率: 84.5169 cm^3
• 极化性: 32.27701 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.36
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6