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

• ChemBase编号: 409850
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(CC(OCCC1)CN1CCCC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C18H27FN2O2/c1-22-18-11-15(5-6-17(18)19)12-21-9-4-10-23-16(14-21)13-20-7-2-3-8-20/h5-6,11,16H,2-4,7-10,12-14H2,1H3
• InChIKey: JOOVDUXZAJUDBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.08
• LOG S: -3.17
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 90.4505 cm^3
• 极化性: 35.041603 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7468047
• LogD (pH = 7.4): 0.32068834
• Log P: 2.2253416