3-fluoro-N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}benzamide

• ChemBase编号: 709899
• 分子式: C23H26FN3O2S
• 平均质量: 427.5348432
• 单一同位素质量: 427.17297631
• SMILES: n1c(csc1C)CN(Cc1ccc(cc1)OCCN(C(=O)c1cc(F)ccc1)C)C
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1ccc(cc1)OCCN(C(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C23H26FN3O2S/c1-17-25-21(16-30-17)15-26(2)14-18-7-9-22(10-8-18)29-12-11-27(3)23(28)19-5-4-6-20(24)13-19/h4-10,13,16H,11-12,14-15H2,1-3H3
• InChIKey: ULZQUXRAFOVEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}benzamide
• IUPAC传统名: 3-fluoro-N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}benzamide
• 别名: 3-fluoro-N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.305088
• LogD (pH = 7.4): 3.4973655
• Log P: 3.587189
• 摩尔折射率: 117.9806 cm^3
• 极化性: 44.79608 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 3.13
• LOG S: -4.24
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9