({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 396785
• 分子式: C20H24ClN5O3
• 平均质量: 417.88926
• 单一同位素质量: 417.15676733
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1nocc1)C)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(c1CN(Cc1ccon1)C)cc(cc2)Cl
• InChI: InChI=1S/C20H24ClN5O3/c1-13-8-25(9-14(2)29-13)20(27)19-17(12-24(3)11-16-6-7-28-23-16)26-10-15(21)4-5-18(26)22-19/h4-7,10,13-14H,8-9,11-12H2,1-3H3/t13-,14+
• InChIKey: YQTWJLKYDRLVCE-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2666968
• LogD (pH = 7.4): 1.6849146
• Log P: 1.6939747
• 摩尔折射率: 111.1057 cm^3
• 极化性: 41.71409 Å^3
• 极化表面积: 76.11 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: 7
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.4
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5