2-(2-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 437127
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(cscc1)CN(Cc1c(OCC(=O)N)cccc1)CC1OCCC1
• Canonical SMILES: NC(=O)COc1ccccc1CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H24N2O3S/c20-19(22)13-24-18-6-2-1-4-16(18)11-21(10-15-7-9-25-14-15)12-17-5-3-8-23-17/h1-2,4,6-7,9,14,17H,3,5,8,10-13H2,(H2,20,22)
• InChIKey: JUGKSLAPNNMKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(2-{[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.273003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28677213
• LogD (pH = 7.4): 1.9531316
• Log P: 2.351516
• 摩尔折射率: 98.9438 cm^3
• 极化性: 38.520916 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.91
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 9