N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 752079
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12nc(cn1ccs2)C(NC(=O)CN1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scc2)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-13(15-11-22-7-9-25-18(22)20-15)19-17(23)12-21-6-8-24-16-5-3-2-4-14(16)10-21/h2-5,7,9,11,13H,6,8,10,12H2,1H3,(H,19,23)
• InChIKey: MLSGNHBHYGOSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.949145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91358584
• LogD (pH = 7.4): 1.6497737
• Log P: 1.6748773
• 摩尔折射率: 107.9371 cm^3
• 极化性: 37.148 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.55
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4