2-chloro-5-acetamido-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 585712
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: c1(C(=O)NCC2OCCC2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCC1CCCO1)Cl
• InChI: InChI=1S/C14H17ClN2O3/c1-9(18)17-10-4-5-13(15)12(7-10)14(19)16-8-11-3-2-6-20-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,19)(H,17,18)
• InChIKey: LAHHMPYFBBNETL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-(oxolan-2-ylmethyl)benzamide
• 别名: 5-(acetylamino)-2-chloro-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.215017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3079062
• LogD (pH = 7.4): 1.3079057
• Log P: 1.3079063
• 摩尔折射率: 77.9556 cm^3
• 极化性: 29.16383 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 0.85
• LOG S: -2.09
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4