N-ethyl-4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 733663
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(CN(C(=O)NCC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c1-4-20-18(24)21-10-9-17(23)22(16(12-21)13(2)3)11-14-5-7-15(19)8-6-14/h5-8,13,16H,4,9-12H2,1-3H3,(H,20,24)
• InChIKey: OUCQZIDRROQPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-ethyl-4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepane-1-carboxamide
• 别名: N-ethyl-4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.02829
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.019128
• LogD (pH = 7.4): 2.019128
• Log P: 2.0191283
• 摩尔折射率: 91.2553 cm^3
• 极化性: 34.931534 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4