N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide

• ChemBase编号: 681417
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C(=O)(N1CCN(CC(=O)NCCc2ccc(F)cc2)CCC1)C1OCCC1
• Canonical SMILES: O=C(CN1CCCN(CC1)C(=O)C1CCCO1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O3/c21-17-6-4-16(5-7-17)8-9-22-19(25)15-23-10-2-11-24(13-12-23)20(26)18-3-1-14-27-18/h4-7,18H,1-3,8-15H2,(H,22,25)
• InChIKey: BCRTZLQSYSBEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.757296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16089176
• LogD (pH = 7.4): 0.77390313
• Log P: 0.8183284
• 摩尔折射率: 101.302 cm^3
• 极化性: 38.983345 Å^3
• 极化表面积: 61.88 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: 1.86
• LOG S: -3.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6