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

• ChemBase编号: 652114
• 分子式: C23H25FN2O2S
• 平均质量: 412.5202032
• 单一同位素质量: 412.16207727
• SMILES: c1(C(=O)NCC(Oc2cc(CN(Cc3cscc3)C)ccc2)C)c(F)cccc1
• Canonical SMILES: CC(Oc1cccc(c1)CN(Cc1ccsc1)C)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C23H25FN2O2S/c1-17(13-25-23(27)21-8-3-4-9-22(21)24)28-20-7-5-6-18(12-20)14-26(2)15-19-10-11-29-16-19/h3-12,16-17H,13-15H2,1-2H3,(H,25,27)
• InChIKey: ZKHWIKFXMGZGQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1223464
• LogD (pH = 7.4): 3.8950858
• Log P: 4.697201
• 摩尔折射率: 115.4816 cm^3
• 极化性: 43.900486 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: 3.95
• LOG S: -4.99
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9