N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylpropanamide

• ChemBase编号: 330715
• 分子式: C27H26F2N4O2
• 平均质量: 476.5177464
• 单一同位素质量: 476.20238253
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F)C
• InChI: InChI=1S/C27H26F2N4O2/c1-32(17-26-30-22-11-10-19(28)14-23(22)31-26)27(34)12-13-33-15-18-6-2-5-9-24(18)35-25(16-33)20-7-3-4-8-21(20)29/h2-11,14,25H,12-13,15-17H2,1H3,(H,30,31)
• InChIKey: PSWYWPLEYDBSEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylpropanamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylpropanamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.069672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4863231
• LogD (pH = 7.4): 3.3663902
• Log P: 4.0943937
• 摩尔折射率: 129.0602 cm^3
• 极化性: 50.540916 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.84
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6