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

• ChemBase编号: 491721
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(C(CN(CCC(=O)NC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CNC(=O)CCN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H30FN3O/c1-15(2)18-14-22(12-9-19(24)21-3)10-4-11-23(18)13-16-5-7-17(20)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3,(H,21,24)
• InChIKey: KNTCXWNFYKSTSL-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-methylpropanamide
• IUPAC传统名: 3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-N-methylpropanamide
• 别名: 3-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.209526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5049334
• LogD (pH = 7.4): -0.24625975
• Log P: 2.4002235
• 摩尔折射率: 96.6499 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: 2.13
• LOG S: -3.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6