N-ethyl-2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}acetamide

• ChemBase编号: 379122
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(C(CN(CC(=O)NCC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H30FN3O/c1-4-21-19(24)14-22-10-5-11-23(18(13-22)15(2)3)12-16-6-8-17(20)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3,(H,21,24)
• InChIKey: HQILZPFPRVNLNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.769102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71702707
• LogD (pH = 7.4): 0.98595923
• Log P: 2.5200188
• 摩尔折射率: 96.6991 cm^3
• 极化性: 37.446808 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.36
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6