methyl({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 743638
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(ncc(s1)CN(Cc1noc2c1CCCC2)C)N1CCOCC1
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C17H24N4O2S/c1-20(12-15-14-4-2-3-5-16(14)23-19-15)11-13-10-18-17(24-13)21-6-8-22-9-7-21/h10H,2-9,11-12H2,1H3
• InChIKey: OSVHNHMBBZCUAA-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})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8217492
• LogD (pH = 7.4): 2.6348505
• Log P: 2.6665065
• 摩尔折射率: 95.6157 cm^3
• 极化性: 35.716763 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.54
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5