2-(dimethyl-1,3-thiazol-5-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 826330
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(CC(=O)N2CC(OCC2)Cc2cc(OC)ccc2)sc(nc1C)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H24N2O3S/c1-13-18(25-14(2)20-13)11-19(22)21-7-8-24-17(12-21)10-15-5-4-6-16(9-15)23-3/h4-6,9,17H,7-8,10-12H2,1-3H3
• InChIKey: GHDPCSGHORSFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethanone
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9919202
• LogD (pH = 7.4): 1.9937767
• Log P: 1.9938004
• 摩尔折射率: 97.5814 cm^3
• 极化性: 37.8123 Å^3
• 极化表面积: 51.66 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: 3.57
• LOG S: -3.72
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4