1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-(2-propoxyethyl)-1,4-diazepane

• ChemBase编号: 671692
• 分子式: C20H33FN2O
• 平均质量: 336.4872232
• 单一同位素质量: 336.25769191
• SMILES: N1(C(CN(CCC1)CCOCCC)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCCOCCN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H33FN2O/c1-4-13-24-14-12-22-10-5-11-23(20(16-22)17(2)3)15-18-6-8-19(21)9-7-18/h6-9,17,20H,4-5,10-16H2,1-3H3
• InChIKey: FIQHFQIEEPQDCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3358912
• LogD (pH = 7.4): 1.7998502
• Log P: 4.100849
• 摩尔折射率: 99.4631 cm^3
• 极化性: 38.775352 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.98
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8