N-methyl-3-[({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]benzamide

• ChemBase编号: 821765
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(ncc(s1)CNCc1cc(C(=O)NC)ccc1)c1c(C)cccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)CNCc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C20H21N3OS/c1-14-6-3-4-9-18(14)20-23-13-17(25-20)12-22-11-15-7-5-8-16(10-15)19(24)21-2/h3-10,13,22H,11-12H2,1-2H3,(H,21,24)
• InChIKey: LCGONIQHPCRFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]benzamide
• IUPAC传统名: N-methyl-3-[({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]benzamide
• 别名: N-methyl-3-[({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.807582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3675109
• LogD (pH = 7.4): 3.0846727
• Log P: 3.659808
• 摩尔折射率: 113.029 cm^3
• 极化性: 39.62119 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.5
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6