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

• ChemBase编号: 407012
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCc2cnccc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1cccnc1
• InChI: InChI=1S/C17H21N3O3/c1-12-7-15(23-20-12)8-14-10-22-11-16(14)19-17(21)5-4-13-3-2-6-18-9-13/h2-3,6-7,9,14,16H,4-5,8,10-11H2,1H3,(H,19,21)/t14-,16+/m1/s1
• InChIKey: SVQFYYXFIQSRIQ-ZBFHGGJFSA-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-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(pyridin-3-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.757632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3816384
• LogD (pH = 7.4): 0.4722333
• Log P: 0.4735556
• 摩尔折射率: 85.3161 cm^3
• 极化性: 32.697807 Å^3
• 极化表面积: 77.25 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: -0.21
• LOG S: -1.33
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6