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

• ChemBase编号: 723777
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: c1(oc(C(=O)NCC2(N(C)C)CCOCC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H23ClN2O3/c1-22(2)19(9-11-24-12-10-19)13-21-18(23)17-8-7-16(25-17)14-5-3-4-6-15(14)20/h3-8H,9-13H2,1-2H3,(H,21,23)
• InChIKey: NIKSIEHCFDNAFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.452635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0679386
• LogD (pH = 7.4): 0.4729519
• Log P: 2.1826794
• 摩尔折射率: 98.6267 cm^3
• 极化性: 39.085114 Å^3
• 极化表面积: 54.71 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: 2.79
• LOG S: -4.23
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5