2-chloro-4-fluoro-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)benzamide

• ChemBase编号: 507351
• 分子式: C16H17ClFNO3
• 平均质量: 325.7624832
• 单一同位素质量: 325.08809931
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1Cl)F)Cc1ccco1)CO
• InChI: InChI=1S/C16H17ClFNO3/c1-2-12(10-20)19(9-13-4-3-7-22-13)16(21)14-6-5-11(18)8-15(14)17/h3-8,12,20H,2,9-10H2,1H3
• InChIKey: FOFCAERAMGQDQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-fluoro-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)benzamide
• IUPAC传统名: 2-chloro-4-fluoro-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)benzamide
• 别名: 2-chloro-4-fluoro-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.0936365
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0516999
• LogD (pH = 7.4): 3.0517
• Log P: 3.0517
• 摩尔折射率: 82.1896 cm^3
• 极化性: 31.097488 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.4
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6