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

• ChemBase编号: 545450
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(ncc(s1)CN(Cc1cc(no1)c1cnccc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H21N5O2S/c1-22(12-15-9-17(21-25-15)14-3-2-4-19-10-14)13-16-11-20-18(26-16)23-5-7-24-8-6-23/h2-4,9-11H,5-8,12-13H2,1H3
• InChIKey: XXFDXUKSMGNDCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3887141
• LogD (pH = 7.4): 1.8923694
• Log P: 2.1040912
• 摩尔折射率: 101.109 cm^3
• 极化性: 39.254253 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: -0.44
• LOG S: -0.52
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6