N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 379155
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCCSc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SCCCNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H26N2O3S/c1-16-3-5-19(6-4-16)26-12-2-7-21-20(23)17-13-18(25-15-17)14-22-8-10-24-11-9-22/h3-6,13,15H,2,7-12,14H2,1H3,(H,21,23)
• InChIKey: UQKLCLPAYRBUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-{3-[(4-methylphenyl)thio]propyl}-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.924391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3990803
• LogD (pH = 7.4): 2.7240355
• Log P: 2.7302463
• 摩尔折射率: 106.8449 cm^3
• 极化性: 40.65098 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.03
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8