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

• ChemBase编号: 337236
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(nc2n(c1CNCCCOCC)ccs2)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCOCCCNCc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H28N4O3S/c1-4-24-8-5-6-19-10-15-16(20-18-22(15)7-9-26-18)17(23)21-11-13(2)25-14(3)12-21/h7,9,13-14,19H,4-6,8,10-12H2,1-3H3/t13-,14+
• InChIKey: ZYYMNYCUDIFDGS-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)(3-ethoxypropyl)amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(3-ethoxypropyl)amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-ethoxy-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8676147
• LogD (pH = 7.4): -0.19560164
• Log P: 0.93988526
• 摩尔折射率: 113.7073 cm^3
• 极化性: 39.144093 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.74
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6