N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]propanamide

• ChemBase编号: 636114
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c1(cscc1)CN(Cc1cc(OC(CNC(=O)CC)C)ccc1)C
• Canonical SMILES: CCC(=O)NCC(Oc1cccc(c1)CN(Cc1cscc1)C)C
• InChI: InChI=1S/C19H26N2O2S/c1-4-19(22)20-11-15(2)23-18-7-5-6-16(10-18)12-21(3)13-17-8-9-24-14-17/h5-10,14-15H,4,11-13H2,1-3H3,(H,20,22)
• InChIKey: AHNHHVWKJODVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]propanamide
• IUPAC传统名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]propanamide
• 别名: N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.720844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8260056
• LogD (pH = 7.4): 2.5987456
• Log P: 3.40086
• 摩尔折射率: 99.2216 cm^3
• 极化性: 38.548626 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.97
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8