2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 367531
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1([nH]nc(c1)CNC(=O)CN1Cc2c(OC(C1)C)ccc(c2)C)c1ccccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cc(C)cc2)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-16-8-9-22-19(10-16)14-27(13-17(2)29-22)15-23(28)24-12-20-11-21(26-25-20)18-6-4-3-5-7-18/h3-11,17H,12-15H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: OSTOPLXVWPBNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.514803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0544133
• LogD (pH = 7.4): 3.0368538
• Log P: 3.087515
• 摩尔折射率: 114.1499 cm^3
• 极化性: 45.02303 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.26
• LOG S: -4.74
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5