2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 429858
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)NCc2nocc2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCc1ccon1
• InChI: InChI=1S/C20H25N3O3/c1-14-12-23(13-15(2)26-14)20(9-16-5-3-4-6-17(16)10-20)19(24)21-11-18-7-8-25-22-18/h3-8,14-15H,9-13H2,1-2H3,(H,21,24)/t14-,15+
• InChIKey: FFLFNFBFOJLQLE-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(1,2-oxazol-3-ylmethyl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-(3-isoxazolylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.136609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.265048
• LogD (pH = 7.4): 2.1700418
• Log P: 2.2109632
• 摩尔折射率: 98.6233 cm^3
• 极化性: 38.132393 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.0
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4