5-(2-chlorophenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 749802
• 分子式: C19H22ClNO4
• 平均质量: 363.83528
• 单一同位素质量: 363.12373587
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H22ClNO4/c1-21(12-19(13-22)8-10-24-11-9-19)18(23)17-7-6-16(25-17)14-4-2-3-5-15(14)20/h2-7,22H,8-13H2,1H3
• InChIKey: QGWJEIBGJGVPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 15.062589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0217726
• LogD (pH = 7.4): 2.0217726
• Log P: 2.0217726
• 摩尔折射率: 96.6055 cm^3
• 极化性: 38.18964 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.9
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5