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

• ChemBase编号: 505607
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1(ncc(c1)CNC(=O)CN1Cc2c(OC(C1)C)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O3/c1-17-13-26(15-19-7-3-5-9-21(19)30-17)16-23(28)24-11-18-12-25-27(14-18)20-8-4-6-10-22(20)29-2/h3-10,12,14,17H,11,13,15-16H2,1-2H3,(H,24,28)
• InChIKey: MRMJNDDPKYGCPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4966625
• LogD (pH = 7.4): 2.496297
• Log P: 2.5493586
• 摩尔折射率: 115.7547 cm^3
• 极化性: 45.087936 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.29
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5