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

• ChemBase编号: 699860
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H25N3O3S/c1-13-14(2)25-17(20-13)4-3-5-19-18(22)15-10-16(24-12-15)11-21-6-8-23-9-7-21/h10,12H,3-9,11H2,1-2H3,(H,19,22)
• InChIKey: YEZOXIOJSFIONR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2576386
• LogD (pH = 7.4): 1.5838159
• Log P: 1.5900424
• 摩尔折射率: 98.2914 cm^3
• 极化性: 37.18678 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.51
• LOG S: -3.14
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7