N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 519754
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H19N5O2S/c1-12-20-22-10-14(19-17(22)25-12)8-18-16(23)11-21-6-7-24-15-5-3-2-4-13(15)9-21/h2-5,10H,6-9,11H2,1H3,(H,18,23)
• InChIKey: GROSBDJRIBEVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-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-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide

理论计算性质

JChem

• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.114638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5279955
• LogD (pH = 7.4): 1.1977999
• Log P: 1.2186242
• 摩尔折射率: 115.9806 cm^3
• 极化性: 36.218536 Å^3

Provided by Chembridge

• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.51