N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 336144
• 分子式: C28H27FN4O2
• 平均质量: 470.5379832
• 单一同位素质量: 470.21180434
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)c1cc(Cn3nccc3)ccc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H27FN4O2/c29-25-11-3-2-10-24(25)27-20-32(19-23-8-1-4-12-26(23)35-27)16-14-30-28(34)22-9-5-7-21(17-22)18-33-15-6-13-31-33/h1-13,15,17,27H,14,16,18-20H2,(H,30,34)
• InChIKey: SZBUQADMPJBOLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.908436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1747832
• LogD (pH = 7.4): 4.432979
• Log P: 4.540759
• 摩尔折射率: 145.1742 cm^3
• 极化性: 50.831875 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 4.78
• LOG S: -6.73
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7