N-methyl-5-(morpholin-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]furan-3-carboxamide

• ChemBase编号: 664090
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1coc(c1)CN1CCOCC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O4/c1-23(13-18-21-19(22-28-18)15-5-3-2-4-6-15)20(25)16-11-17(27-14-16)12-24-7-9-26-10-8-24/h2-6,11,14H,7-10,12-13H2,1H3
• InChIKey: QLUWJDUVOSLZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]furan-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]furan-3-carboxamide
• 别名: N-methyl-5-(4-morpholinylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-furamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6551474
• LogD (pH = 7.4): 1.9788585
• Log P: 1.9850346
• 摩尔折射率: 114.9047 cm^3
• 极化性: 39.417164 Å^3
• 极化表面积: 84.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.18
• 极化表面积: 84.84 Å^2