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

• ChemBase编号: 580907
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: n1(ncc(c1)CNC(=O)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)CN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C29H30N4O4/c1-35-24-10-7-9-23(14-24)33-17-21(16-31-33)15-30-29(34)20-32-18-22-8-3-5-12-26(22)37-28(19-32)25-11-4-6-13-27(25)36-2/h3-14,16-17,28H,15,18-20H2,1-2H3,(H,30,34)
• InChIKey: XIRVXRLYSHUJPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7500725
• LogD (pH = 7.4): 3.7115512
• Log P: 3.7593524
• 摩尔折射率: 142.0819 cm^3
• 极化性: 55.35169 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.92
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6