1-{[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol

• ChemBase编号: 600652
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c12n(c(c(n1)C)CN1Cc3c(OCC1)ccc(c3)CN1CCC(CC1)O)ccs2
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H28N4O2S/c1-16-20(26-9-11-29-22(26)23-16)15-25-8-10-28-21-3-2-17(12-18(21)14-25)13-24-6-4-19(27)5-7-24/h2-3,9,11-12,19,27H,4-8,10,13-15H2,1H3
• InChIKey: XJHXNGFVJGDMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• 别名: 1-({4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0268881
• LogD (pH = 7.4): 0.5710058
• Log P: 1.440752
• 摩尔折射率: 127.8979 cm^3
• 极化性: 44.627697 Å^3
• 极化表面积: 53.24 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.42
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 4