(2,1,3-benzoxadiazol-5-ylmethyl)({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)methylamine

• ChemBase编号: 550108
• 分子式: C21H24N6O3S
• 平均质量: 440.51866
• 单一同位素质量: 440.16305966
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1cc2c(non2)cc1)C)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H24N6O3S/c1-13-9-26(10-14(2)29-13)20(28)19-18(27-6-7-31-21(27)22-19)12-25(3)11-15-4-5-16-17(8-15)24-30-23-16/h4-8,13-14H,9-12H2,1-3H3/t13-,14+
• InChIKey: DYNKNOSSDRAYER-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]methylamine

理论计算性质

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.16
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.49077228
• LogD (pH = 7.4): 1.8737583
• Log P: 2.0276368
• 摩尔折射率: 129.0339 cm^3
• 极化性: 45.146843 Å^3
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6