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

• ChemBase编号: 439141
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)CN1Cc2c(OC(C1)C)cccc2
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-13-26(14-18-9-5-6-10-20(18)28-16)15-21(27)23-11-19-12-24-25-22(19)17-7-3-2-4-8-17/h2-10,12,16H,11,13-15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: JNGWLGBJENSTHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7468308
• LogD (pH = 7.4): 2.8817432
• Log P: 2.958471
• 摩尔折射率: 109.3814 cm^3
• 极化性: 43.264347 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: 3.46
• LOG S: -3.53
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5