N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 857873
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n12c(c(cn1)CNC(=O)CN1Cc3c(OCC1)cccc3)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1cnn2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c24-19(20-11-16-12-21-23-8-4-3-6-17(16)23)14-22-9-10-25-18-7-2-1-5-15(18)13-22/h1-8,12H,9-11,13-14H2,(H,20,24)
• InChIKey: GXLWZSSOCVLFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-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-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.944675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88558424
• LogD (pH = 7.4): 1.7025725
• Log P: 1.7345735
• 摩尔折射率: 106.4309 cm^3
• 极化性: 37.2682 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: 2.27
• LOG S: -3.59
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4