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

• ChemBase编号: 486790
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1occc1)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)Cc1ccco1
• InChI: InChI=1S/C19H24N4O3S/c1-13-9-22(10-14(2)26-13)18(24)17-16(23-6-8-27-19(23)20-17)12-21(3)11-15-5-4-7-25-15/h4-8,13-14H,9-12H2,1-3H3/t13-,14+
• InChIKey: ZHUNBSUSKPADFG-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5079016
• LogD (pH = 7.4): 1.6578871
• Log P: 1.7378608
• 摩尔折射率: 115.348 cm^3
• 极化性: 39.388775 Å^3
• 极化表面积: 63.22 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.86
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5