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

• ChemBase编号: 582661
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c1(ncc(s1)CN(CC1OCCCC1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)CC1CCCCO1
• InChI: InChI=1S/C15H25N3O2S/c1-17(11-13-4-2-3-7-20-13)12-14-10-16-15(21-14)18-5-8-19-9-6-18/h10,13H,2-9,11-12H2,1H3
• InChIKey: YTVXYGNRWBIQHJ-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})(oxan-2-ylmethyl)amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})(oxan-2-ylmethyl)amine
• 别名: N-methyl-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15687902
• LogD (pH = 7.4): 1.5790775
• Log P: 2.1428258
• 摩尔折射率: 85.4253 cm^3
• 极化性: 32.81037 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.04
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5