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

• ChemBase编号: 523574
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: n1(nccc1)c1cc(CNC(=O)CN2Cc3c(OC(C2)CC)ccc(c3)OC)ccc1
• Canonical SMILES: CCC1CN(CC(=O)NCc2cccc(c2)n2cccn2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H28N4O3/c1-3-21-16-27(15-19-13-22(30-2)8-9-23(19)31-21)17-24(29)25-14-18-6-4-7-20(12-18)28-11-5-10-26-28/h4-13,21H,3,14-17H2,1-2H3,(H,25,29)
• InChIKey: HDIGCJCHEXDIGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0709915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0588613
• LogD (pH = 7.4): 3.0236487
• Log P: 3.0718808
• 摩尔折射率: 120.2787 cm^3
• 极化性: 46.924675 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.33
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5