2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 610269
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H22FN3O3/c1-11-6-14(27-24-11)7-13-9-26-10-18(13)23-19(25)8-16-12(2)22-20-15(16)4-3-5-17(20)21/h3-6,13,18,22H,7-10H2,1-2H3,(H,23,25)/t13-,18+/m1/s1
• InChIKey: MICFQZAMHLMRJR-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.232477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6876793
• LogD (pH = 7.4): 1.6876844
• Log P: 1.6876847
• 摩尔折射率: 99.3246 cm^3
• 极化性: 38.372063 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5