5-(morpholin-4-ylmethyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide

• ChemBase编号: 535031
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(C(=O)NCc2n(cnn2)CCC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H23N5O3/c1-2-3-21-12-18-19-15(21)9-17-16(22)13-8-14(24-11-13)10-20-4-6-23-7-5-20/h8,11-12H,2-7,9-10H2,1H3,(H,17,22)
• InChIKey: MYMPOPQLTMDSIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.741468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6785656
• LogD (pH = 7.4): -0.3537753
• Log P: -0.34757057
• 摩尔折射率: 91.3211 cm^3
• 极化性: 33.606285 Å^3
• 极化表面积: 85.42 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: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.56
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7