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

• ChemBase编号: 721062
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(C(=O)NCCC)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CCCNC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H30FN3O/c1-4-10-21-19(24)23-12-5-11-22(18(14-23)15(2)3)13-16-6-8-17(20)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3,(H,21,24)
• InChIKey: BVKWGKOJVNGZKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.264889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6128544
• LogD (pH = 7.4): 2.3869164
• Log P: 3.2648492
• 摩尔折射率: 96.2642 cm^3
• 极化性: 37.057728 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.11
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5