5-(2-chlorophenyl)-2-methyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 493737
• 分子式: C17H18ClNO3
• 平均质量: 319.78272
• 单一同位素质量: 319.09752112
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1cc(oc1C)c1ccccc1Cl)NCC1CCCO1
• InChI: InChI=1S/C17H18ClNO3/c1-11-14(17(20)19-10-12-5-4-8-21-12)9-16(22-11)13-6-2-3-7-15(13)18/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H,19,20)
• InChIKey: MMIVFHQVNBNFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-2-methyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-2-methyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• 别名: 5-(2-chlorophenyl)-2-methyl-N-(tetrahydrofuran-2-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.700371
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.977229
• LogD (pH = 7.4): 2.977229
• Log P: 2.977229
• 摩尔折射率: 85.7694 cm^3
• 极化性: 33.79729 Å^3
• 极化表面积: 51.47 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: 1
• Log P: 3.44
• LOG S: -4.47
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4