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

• ChemBase编号: 660354
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: n1(ncc(c1)CCNC(=O)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCCc2cnn(c2)c2ccccc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C29H30N4O3/c1-35-27-14-8-6-12-25(27)28-20-32(19-23-9-5-7-13-26(23)36-28)21-29(34)30-16-15-22-17-31-33(18-22)24-10-3-2-4-11-24/h2-14,17-18,28H,15-16,19-21H2,1H3,(H,30,34)
• InChIKey: PJOSWLNJDLUXEB-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-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.263482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1051278
• LogD (pH = 7.4): 4.1462646
• Log P: 4.2056847
• 摩尔折射率: 140.3737 cm^3
• 极化性: 54.688362 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.58
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7