4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 448469
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(CC(OCCC1)CN1CCCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C17H25FN2O/c18-16-6-3-5-15(11-16)12-20-9-4-10-21-17(14-20)13-19-7-1-2-8-19/h3,5-6,11,17H,1-2,4,7-10,12-14H2
• InChIKey: ZPKOECRBEPFZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(3-fluorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.819529
• LogD (pH = 7.4): 0.4603604
• Log P: 2.3830128
• 摩尔折射率: 83.9873 cm^3
• 极化性: 32.518158 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.07
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4