4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(2-propoxyacetyl)-1,4-diazepan-5-one

• ChemBase编号: 598094
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(CN(C(=O)COCCC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCCOCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O3/c1-4-11-26-14-20(25)22-10-9-19(24)23(18(13-22)15(2)3)12-16-5-7-17(21)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3
• InChIKey: LCOCJOGWHJKYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(2-propoxyacetyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(2-propoxyacetyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(propoxyacetyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 19.804712
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4773984
• LogD (pH = 7.4): 2.4773986
• Log P: 2.4773986
• 摩尔折射率: 98.6593 cm^3
• 极化性: 38.170216 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7