5-chloro-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 773873
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H17ClN2O3/c18-14-8-13(10-20-17(14)22)16(21)19-9-11-5-6-23-15-4-2-1-3-12(15)7-11/h1-4,8,10-11H,5-7,9H2,(H,19,21)(H,20,22)
• InChIKey: SAPBLWBYYGXBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 5-chloro-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2436285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7208364
• LogD (pH = 7.4): 1.7154348
• Log P: 1.7209065
• 摩尔折射率: 88.7265 cm^3
• 极化性: 33.611225 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 1.2
• LOG S: -2.65
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 3