N-[2-(4-methylmorpholin-2-yl)ethyl]-5-(4-methylphenyl)furan-2-carboxamide

• ChemBase编号: 772315
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: o1c(C(=O)NCCC2OCCN(C2)C)ccc1c1ccc(cc1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O3/c1-14-3-5-15(6-4-14)17-7-8-18(24-17)19(22)20-10-9-16-13-21(2)11-12-23-16/h3-8,16H,9-13H2,1-2H3,(H,20,22)
• InChIKey: CCVDWTSDNXQFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]-5-(4-methylphenyl)furan-2-carboxamide
• IUPAC传统名: N-[2-(4-methylmorpholin-2-yl)ethyl]-5-(4-methylphenyl)furan-2-carboxamide
• 别名: N-[2-(4-methylmorpholin-2-yl)ethyl]-5-(4-methylphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.574979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41442508
• LogD (pH = 7.4): 1.8991071
• Log P: 2.1083276
• 摩尔折射率: 94.1081 cm^3
• 极化性: 37.130108 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: 2.36
• LOG S: -3.61
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5