[4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase编号: 394640
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(n2c(nc1C)cccc2)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-14-17(22-7-3-2-4-19(22)20-14)12-21-8-9-24-18-6-5-15(13-23)10-16(18)11-21/h2-7,10,23H,8-9,11-13H2,1H3
• InChIKey: ISJRQKSFGQLOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC传统名: [4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• 别名: {4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4324158
• LogD (pH = 7.4): 1.1811574
• Log P: 1.3802446
• 摩尔折射率: 94.8708 cm^3
• 极化性: 35.933445 Å^3
• 极化表面积: 50.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.87
• 极化表面积: 50.0 Å^2
• 可自由旋转的化学键: 3