N-[2-methyl-2-(morpholin-4-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 534856
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: s1c(C(=O)NCC(N2CCOCC2)(C)C)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C17H26N2O3S/c1-17(2,19-7-10-21-11-8-19)12-18-16(20)15-6-5-14(23-15)13-4-3-9-22-13/h5-6,13H,3-4,7-12H2,1-2H3,(H,18,20)
• InChIKey: ZTJDKYWPPPVTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(2-methyl-2-morpholin-4-ylpropyl)-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.863971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3000288
• LogD (pH = 7.4): 1.913927
• Log P: 1.93152
• 摩尔折射率: 91.636 cm^3
• 极化性: 35.410355 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.16
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5