5-(morpholin-4-ylmethyl)-N-{2-[(pyridin-3-yl)amino]ethyl}furan-3-carboxamide

• ChemBase编号: 786016
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCNc1cccnc1
• InChI: InChI=1S/C17H22N4O3/c22-17(20-5-4-19-15-2-1-3-18-11-15)14-10-16(24-13-14)12-21-6-8-23-9-7-21/h1-3,10-11,13,19H,4-9,12H2,(H,20,22)
• InChIKey: KRAIOSIUQCDSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{2-[(pyridin-3-yl)amino]ethyl}furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[2-(pyridin-3-ylamino)ethyl]furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-[2-(pyridin-3-ylamino)ethyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.907091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72005355
• LogD (pH = 7.4): -0.12405964
• Log P: -0.112468295
• 摩尔折射率: 92.1671 cm^3
• 极化性: 34.27235 Å^3
• 极化表面积: 79.63 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: 5
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.72
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 7