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

• ChemBase编号: 824845
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(C(=O)NCc2nc(sc2)c2ccccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N3O3S/c24-19(16-10-18(26-13-16)12-23-6-8-25-9-7-23)21-11-17-14-27-20(22-17)15-4-2-1-3-5-15/h1-5,10,13-14H,6-9,11-12H2,(H,21,24)
• InChIKey: YUXMQFLPPHBACX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9891809
• LogD (pH = 7.4): 2.3140073
• Log P: 2.320213
• 摩尔折射率: 114.4416 cm^3
• 极化性: 40.21866 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.29
• LOG S: -3.95
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6