N-(butan-2-yl)-5-(morpholin-4-ylmethyl)-N-(pyridin-3-ylmethyl)furan-3-carboxamide

• ChemBase编号: 426369
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CC)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCC(N(C(=O)c1coc(c1)CN1CCOCC1)Cc1cccnc1)C
• InChI: InChI=1S/C20H27N3O3/c1-3-16(2)23(13-17-5-4-6-21-12-17)20(24)18-11-19(26-15-18)14-22-7-9-25-10-8-22/h4-6,11-12,15-16H,3,7-10,13-14H2,1-2H3
• InChIKey: ULSJQKURRCIGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5-(morpholin-4-ylmethyl)-N-(pyridin-3-ylmethyl)furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-(pyridin-3-ylmethyl)-N-(sec-butyl)furan-3-carboxamide
• 别名: N-(sec-butyl)-5-(morpholin-4-ylmethyl)-N-(pyridin-3-ylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.455146
• LogD (pH = 7.4): 1.8499064
• Log P: 1.8570873
• 摩尔折射率: 101.085 cm^3
• 极化性: 38.628387 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 1.59
• LOG S: -1.86
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7