4-[(2,3-difluorophenyl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 552943
• 分子式: C16H19F2N3O
• 平均质量: 307.3383664
• 单一同位素质量: 307.14961868
• SMILES: n1(nccc1)CC1OCCCN(Cc2c(c(F)ccc2)F)C1
• Canonical SMILES: Fc1cccc(c1F)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H19F2N3O/c17-15-5-1-4-13(16(15)18)10-20-7-3-9-22-14(11-20)12-21-8-2-6-19-21/h1-2,4-6,8,14H,3,7,9-12H2
• InChIKey: VEMUMUHTSGHATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluorophenyl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(2,3-difluorobenzyl)-2-(1H-pyrazol-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): 0.76999605
• LogD (pH = 7.4): 2.1694002
• Log P: 2.3308537
• 摩尔折射率: 91.636 cm^3
• 极化性: 30.39679 Å^3
• 极化表面积: 30.29 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: 2.58
• LOG S: -2.64
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4