N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 527254
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H22N4O3/c1-14-8-18(27-23-14)10-17-12-26-13-19(17)22-20(25)16-5-2-4-15(9-16)11-24-7-3-6-21-24/h2-9,17,19H,10-13H2,1H3,(H,22,25)/t17-,19+/m1/s1
• InChIKey: JHFVROVIJWELAM-MJGOQNOKSA-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-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.979227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4186983
• LogD (pH = 7.4): 1.4188255
• Log P: 1.4188272
• 摩尔折射率: 112.3366 cm^3
• 极化性: 37.85935 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: 0.63
• LOG S: -2.41
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6