N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 361764
• 分子式: C26H29FN4O2
• 平均质量: 448.5324632
• 单一同位素质量: 448.22745441
• SMILES: n1[nH]c2c(c1CNC(=O)CN1CC(Oc3c(C1)cccc3)c1c(F)cccc1)CCCCC2
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C26H29FN4O2/c27-21-11-6-5-9-19(21)25-16-31(15-18-8-4-7-13-24(18)33-25)17-26(32)28-14-23-20-10-2-1-3-12-22(20)29-30-23/h4-9,11,13,25H,1-3,10,12,14-17H2,(H,28,32)(H,29,30)
• InChIKey: BGGVIRQTGNUNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.070129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4853053
• LogD (pH = 7.4): 4.157155
• Log P: 4.1781507
• 摩尔折射率: 126.2901 cm^3
• 极化性: 48.02228 Å^3

Provided by Chembridge

• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 4.71
• LOG S: -5.77