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

• ChemBase编号: 354148
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C(=O)(NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C)C(C)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)C(C)C)C
• InChI: InChI=1S/C20H28N2O2S/c1-15(2)20(23)21-11-16(3)24-19-7-5-6-17(10-19)12-22(4)13-18-8-9-25-14-18/h5-10,14-16H,11-13H2,1-4H3,(H,21,23)
• InChIKey: TXGSXDZBAQQUAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.719156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3689919
• LogD (pH = 7.4): 3.1417317
• Log P: 3.9438462
• 摩尔折射率: 103.7961 cm^3
• 极化性: 40.390778 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: 3.15
• LOG S: -3.61
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8