N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-2,2-diphenylacetamide

• ChemBase编号: 377111
• 分子式: C29H31N3O2S
• 平均质量: 485.64034
• 单一同位素质量: 485.21369825
• SMILES: n1c(csc1)CN(Cc1cc(OC(CNC(=O)C(c2ccccc2)c2ccccc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OC(CNC(=O)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C29H31N3O2S/c1-22(34-27-15-9-10-23(16-27)18-32(2)19-26-20-35-21-31-26)17-30-29(33)28(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,20-22,28H,17-19H2,1-2H3,(H,30,33)
• InChIKey: MYFYMGYDTRHSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-2,2-diphenylacetamide
• IUPAC传统名: N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-2,2-diphenylacetamide
• 别名: N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 15.463394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1267304
• LogD (pH = 7.4): 5.1192303
• Log P: 5.171277
• 摩尔折射率: 141.5665 cm^3
• 极化性: 55.029945 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.41
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 11