3-{2-[({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 446892
• 分子式: C20H26ClN5O4
• 平均质量: 435.90454
• 单一同位素质量: 435.16733202
• SMILES: c1(nc2n(c1CNCCN1C(=O)OCC1)cc(cc2)Cl)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCCN1CCOC1=O)cc(cc2)Cl
• InChI: InChI=1S/C20H26ClN5O4/c1-13-10-25(11-14(2)30-13)19(27)18-16(26-12-15(21)3-4-17(26)23-18)9-22-5-6-24-7-8-29-20(24)28/h3-4,12-14,22H,5-11H2,1-2H3/t13-,14+
• InChIKey: CCJORHIXUZJBAH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-(2-{[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]amino}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5142554
• LogD (pH = 7.4): 0.21152663
• Log P: 0.8337414
• 摩尔折射率: 112.2235 cm^3
• 极化性: 42.876812 Å^3
• 极化表面积: 88.41 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: 7
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.56
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6