1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-imidazole-2-carboxamide

• ChemBase编号: 856826
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)n(ccn1)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nccn1C
• InChI: InChI=1S/C14H18N4O3/c1-9-5-11(21-17-9)6-10-7-20-8-12(10)16-14(19)13-15-3-4-18(13)2/h3-5,10,12H,6-8H2,1-2H3,(H,16,19)/t10-,12+/m1/s1
• InChIKey: YJDSKSAENNQVTK-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2524758
• LogD (pH = 7.4): -0.25077748
• Log P: -0.2507551
• 摩尔折射率: 76.1493 cm^3
• 极化性: 28.353382 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.36
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4