N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 609912
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: s1c(C(=O)NCC2(N(C)C)CCOCC2)ccc1C1OCCC1
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C17H26N2O3S/c1-19(2)17(7-10-21-11-8-17)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: BVKKBUOGZMPFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.86365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9128077
• LogD (pH = 7.4): -0.3719335
• Log P: 1.3378236
• 摩尔折射率: 91.8696 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: 0.95
• LOG S: -2.48
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5