4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)morpholine-2-carboxamide

• ChemBase编号: 653089
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: C1(C(=O)N)CN(Cc2scc(c2)CN(C)C)CCO1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCOC(C1)C(=O)N)C
• InChI: InChI=1S/C13H21N3O2S/c1-15(2)6-10-5-11(19-9-10)7-16-3-4-18-12(8-16)13(14)17/h5,9,12H,3-4,6-8H2,1-2H3,(H2,14,17)
• InChIKey: VNPPNHXEJZAVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)morpholine-2-carboxamide
• IUPAC传统名: 4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)morpholine-2-carboxamide
• 别名: 4-({4-[(dimethylamino)methyl]-2-thienyl}methyl)morpholine-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.09
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.4248984
• LogD (pH = 7.4): -0.5864281
• Log P: 0.43341726
• 摩尔折射率: 76.7599 cm^3
• 极化性: 29.79236 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.464413
• 质子受体: 4