N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 633181
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)oc(cc1)CN1CCCC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-23(14-18-13-19(22-27-18)16-7-3-2-4-8-16)21(25)20-10-9-17(26-20)15-24-11-5-6-12-24/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3
• InChIKey: YZKMBJOQTSLGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-5-(1-pyrrolidinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27149227
• LogD (pH = 7.4): 2.021342
• Log P: 2.6407757
• 摩尔折射率: 103.9782 cm^3
• 极化性: 40.240463 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.25
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 6