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

• ChemBase编号: 771001
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: n1c([nH]c2c1cc(cc2)F)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)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H21FN4O3/c1-11-6-14(27-24-11)7-12-9-26-10-17(12)23-19(25)5-4-18-21-15-3-2-13(20)8-16(15)22-18/h2-3,6,8,12,17H,4-5,7,9-10H2,1H3,(H,21,22)(H,23,25)/t12-,17+/m1/s1
• InChIKey: BTYPKFZPJDAOCL-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.89931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7486118
• LogD (pH = 7.4): 0.98172027
• Log P: 0.98579866
• 摩尔折射率: 96.0253 cm^3
• 极化性: 37.58627 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 0.95
• LOG S: -2.72
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6