4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 837322
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: COc1ccc(c(c1CN1CCCOC(C1)CN1CCCC1)F)F
• InChI: InChI=1S/C18H26F2N2O2/c1-23-17-6-5-16(19)18(20)15(17)13-22-9-4-10-24-14(12-22)11-21-7-2-3-8-21/h5-6,14H,2-4,7-13H2,1H3
• InChIKey: QZZJBYASDSFUAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(2,3-difluoro-6-methoxybenzyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0747172
• LogD (pH = 7.4): 0.57811093
• Log P: 2.3680434
• 摩尔折射率: 90.6669 cm^3
• 极化性: 34.738953 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.42
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5