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

• ChemBase编号: 678344
• 分子式: C21H34FN3O
• 平均质量: 363.5125632
• 单一同位素质量: 363.26859094
• SMILES: N1(C(CN(CCC(=O)NC(C)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(NC(=O)CCN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H34FN3O/c1-16(2)20-15-24(13-10-21(26)23-17(3)4)11-5-12-25(20)14-18-6-8-19(22)9-7-18/h6-9,16-17,20H,5,10-15H2,1-4H3,(H,23,26)
• InChIKey: KNASIBNCXHGANI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.055075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72354054
• LogD (pH = 7.4): 0.6220073
• Log P: 3.1736066
• 摩尔折射率: 105.8173 cm^3
• 极化性: 41.13025 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.01
• LOG S: -4.42
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7