methyl[(2-phenyl-1,3-thiazol-5-yl)methyl]{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 519288
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: c1(ncc(s1)CN(Cc1cc(no1)c1ccncc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc(s1)c1ccccc1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H18N4OS/c1-24(13-17-11-19(23-25-17)15-7-9-21-10-8-15)14-18-12-22-20(26-18)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3
• InChIKey: BJHRUGCVHUCMQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-phenyl-1,3-thiazol-5-yl)methyl]{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(2-phenyl-1,3-thiazol-5-yl)methyl]{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-(2-phenyl-1,3-thiazol-5-yl)-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6764553
• LogD (pH = 7.4): 3.2647953
• Log P: 3.555068
• 摩尔折射率: 113.2342 cm^3
• 极化性: 41.076878 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.35
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6