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

• ChemBase编号: 408356
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1coc(c1)CN1CCOCC1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H25N3O3S/c1-13(2)17-19-15(12-25-17)9-20(3)18(22)14-8-16(24-11-14)10-21-4-6-23-7-5-21/h8,11-13H,4-7,9-10H2,1-3H3
• InChIKey: DZKAZNVMBPGJSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5551938
• LogD (pH = 7.4): 1.8795208
• Log P: 1.8857058
• 摩尔折射率: 97.8788 cm^3
• 极化性: 37.264324 Å^3
• 极化表面积: 58.81 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: 0.73
• LOG S: -2.47
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6