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

• ChemBase编号: 711715
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(ncc(s1)CN(Cc1ccc(CN(C)C)cc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)Cc1ccc(cc1)CN(C)C
• InChI: InChI=1S/C19H28N4OS/c1-21(2)13-16-4-6-17(7-5-16)14-22(3)15-18-12-20-19(25-18)23-8-10-24-11-9-23/h4-7,12H,8-11,13-15H2,1-3H3
• InChIKey: LPQPZVGXRJNAHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.43935
• LogD (pH = 7.4): 0.9019562
• Log P: 2.945538
• 摩尔折射率: 105.7249 cm^3
• 极化性: 40.251125 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.8
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7