2-(dimethylamino)-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 665928
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(C(CN(C(=O)CN(C)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CN(CC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H30FN3O/c1-15(2)18-13-23(19(24)14-21(3)4)11-5-10-22(18)12-16-6-8-17(20)9-7-16/h6-9,15,18H,5,10-14H2,1-4H3
• InChIKey: SUTFMUMMRYCABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}ethanone
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9893665
• LogD (pH = 7.4): 1.2639991
• Log P: 2.3868868
• 摩尔折射率: 96.8472 cm^3
• 极化性: 37.446808 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5