5-(morpholin-4-ylmethyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}furan-3-carboxamide

• ChemBase编号: 859084
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(C(=O)NCc2cc(no2)c2ncccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H20N4O4/c24-19(14-9-16(26-13-14)12-23-5-7-25-8-6-23)21-11-15-10-18(22-27-15)17-3-1-2-4-20-17/h1-4,9-10,13H,5-8,11-12H2,(H,21,24)
• InChIKey: OGOVKABHIDTBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.592475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7100644
• LogD (pH = 7.4): 1.0347742
• Log P: 1.0409783
• 摩尔折射率: 98.2086 cm^3
• 极化性: 38.22353 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.67
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 6