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

• ChemBase编号: 665001
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1(c(ncc1)C)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCn1ccnc1C
• InChI: InChI=1S/C16H22N4O3/c1-11-7-14(23-19-11)8-13-9-22-10-15(13)18-16(21)3-5-20-6-4-17-12(20)2/h4,6-7,13,15H,3,5,8-10H2,1-2H3,(H,18,21)/t13-,15+/m1/s1
• InChIKey: HORKHFMITJGFBQ-HIFRSBDPSA-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-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-methylimidazol-1-yl)propanamide
• 别名: 3-(2-methyl-1H-imidazol-1-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.853844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4602976
• LogD (pH = 7.4): -0.6915369
• Log P: -0.44782212
• 摩尔折射率: 84.6406 cm^3
• 极化性: 32.209126 Å^3
• 极化表面积: 82.18 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: -0.88
• LOG S: -2.08
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6