N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 779737
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(noc2c1CCCC2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C17H21N3O4/c1-10-6-12(23-19-10)7-11-8-22-9-14(11)18-17(21)16-13-4-2-3-5-15(13)24-20-16/h6,11,14H,2-5,7-9H2,1H3,(H,18,21)/t11-,14+/m1/s1
• InChIKey: BFQGQWAYJIQWFS-RISCZKNCSA-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]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.592912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2332321
• LogD (pH = 7.4): 1.233235
• Log P: 1.2332375
• 摩尔折射率: 87.4043 cm^3
• 极化性: 32.26355 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.14
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4