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

• ChemBase编号: 334544
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: C(=O)(c1cnccc1)NCC(Oc1cc(CN(Cc2sccc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC(CNC(=O)c1cccnc1)C
• InChI: InChI=1S/C22H25N3O2S/c1-17(13-24-22(26)19-7-4-10-23-14-19)27-20-8-3-6-18(12-20)15-25(2)16-21-9-5-11-28-21/h3-12,14,17H,13,15-16H2,1-2H3,(H,24,26)
• InChIKey: IUHRLXMAPDHUFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.811684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7004781
• LogD (pH = 7.4): 2.4736204
• Log P: 3.4692657
• 摩尔折射率: 112.8924 cm^3
• 极化性: 43.348213 Å^3

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.05