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

• ChemBase编号: 783866
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCc1n[nH]c(c1)c1ccccc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCc2n[nH]c(c2)c2ccccc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C28H28N4O3/c1-34-26-14-8-6-12-23(26)27-18-32(17-21-11-5-7-13-25(21)35-27)19-28(33)29-16-22-15-24(31-30-22)20-9-3-2-4-10-20/h2-15,27H,16-19H2,1H3,(H,29,33)(H,30,31)
• InChIKey: GMVVKCQANKIIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyphenyl)-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-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[2-(2-methoxyphenyl)-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: 11.51359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8478355
• LogD (pH = 7.4): 3.7441099
• Log P: 3.7840877
• 摩尔折射率: 135.4359 cm^3
• 极化性: 53.525837 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 4.92
• LOG S: -5.95
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6