4-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 695295
• 分子式: C18H17ClFN3O2S
• 平均质量: 393.8628832
• 单一同位素质量: 393.0714037
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H17ClFN3O2S/c19-16-15-13(20)4-1-5-14(15)26-17(16)18(24)22-7-3-9-25-12(10-22)11-23-8-2-6-21-23/h1-2,4-6,8,12H,3,7,9-11H2
• InChIKey: IBEXACFYPXYQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-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): 3.1571274
• LogD (pH = 7.4): 3.1572547
• Log P: 3.1572564
• 摩尔折射率: 109.6777 cm^3
• 极化性: 38.40462 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.12
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3