5-(morpholin-4-ylmethyl)-N-[1-(thiophen-2-yl)butyl]furan-3-carboxamide

• ChemBase编号: 458326
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(C(=O)NC(c2sccc2)CCC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCCC(c1cccs1)NC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H24N2O3S/c1-2-4-16(17-5-3-10-24-17)19-18(21)14-11-15(23-13-14)12-20-6-8-22-9-7-20/h3,5,10-11,13,16H,2,4,6-9,12H2,1H3,(H,19,21)
• InChIKey: HGKDCSDDJFQCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[1-(thiophen-2-yl)butyl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[1-(thiophen-2-yl)butyl]furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-[1-(2-thienyl)butyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.8742695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5209057
• LogD (pH = 7.4): 2.845524
• Log P: 2.8517258
• 摩尔折射率: 95.0875 cm^3
• 极化性: 36.359295 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 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: -3.76
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7