N-(8-chloroquinolin-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 858243
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1c2c(nccc2)c(cc1)Cl
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1ccc(c2c1cccn2)Cl
• InChI: InChI=1S/C19H20ClN5O2/c20-16-5-6-17(15-4-1-7-21-18(15)16)23-19(26)24-9-3-11-27-14(12-24)13-25-10-2-8-22-25/h1-2,4-8,10,14H,3,9,11-13H2,(H,23,26)
• InChIKey: HQJLMIQKEMGVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-chloroquinolin-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(8-chloroquinolin-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(8-chloroquinolin-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6467285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2165906
• LogD (pH = 7.4): 2.2172585
• Log P: 2.2172694
• 摩尔折射率: 114.7197 cm^3
• 极化性: 40.42732 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.94
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3