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

• ChemBase编号: 427582
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H20FN3O3/c1-11-5-15(26-22-11)7-13-9-25-10-16(13)21-19(24)18-8-12-6-14(20)3-4-17(12)23(18)2/h3-6,8,13,16H,7,9-10H2,1-2H3,(H,21,24)/t13-,16+/m1/s1
• InChIKey: ZRGCKILRGCJENI-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.000725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6516297
• LogD (pH = 7.4): 1.651635
• Log P: 1.651635
• 摩尔折射率: 94.8977 cm^3
• 极化性: 36.32912 Å^3
• 极化表面积: 69.29 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.8
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4