N-[4-({6-[(4-fluorophenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 487791
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccc(F)cc1)Cc1ccc(NC(=O)C)cc1)C(C)C
• Canonical SMILES: CC(N1CC(OCc2ccc(cc2)F)CN(CC1=O)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C24H30FN3O3/c1-17(2)28-14-23(31-16-20-4-8-21(25)9-5-20)13-27(15-24(28)30)12-19-6-10-22(11-7-19)26-18(3)29/h4-11,17,23H,12-16H2,1-3H3,(H,26,29)
• InChIKey: QEVZNHNTWMRGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({6-[(4-fluorophenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({6-[(4-fluorophenyl)methoxy]-4-isopropyl-3-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({6-[(4-fluorobenzyl)oxy]-4-isopropyl-3-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3129811
• LogD (pH = 7.4): 2.6265693
• Log P: 2.7525704
• 摩尔折射率: 119.905 cm^3
• 极化性: 45.56944 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -3.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6