2-[4-({[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 845387
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1c(scc1CC)CNCc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNCc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H25N3O3S/c1-2-16-14-26-18(21-16)12-20-11-15-3-5-17(6-4-15)25-13-19(23)22-7-9-24-10-8-22/h3-6,14,20H,2,7-13H2,1H3
• InChIKey: VJQHEZFLJOJOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: 1-(4-ethyl-1,3-thiazol-2-yl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3108848
• LogD (pH = 7.4): 1.2682284
• Log P: 1.5621542
• 摩尔折射率: 100.9103 cm^3
• 极化性: 39.419636 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.02
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8