N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(morpholin-4-yl)benzamide

• ChemBase编号: 782663
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(N2CCOCC2)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1N1CCOCC1)CCc1scnc1C
• InChI: InChI=1S/C18H23N3O2S/c1-14-17(24-13-19-14)7-8-20(2)18(22)15-5-3-4-6-16(15)21-9-11-23-12-10-21/h3-6,13H,7-12H2,1-2H3
• InChIKey: MREGJYKMTIGVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(morpholin-4-yl)benzamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(morpholin-4-yl)benzamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-morpholin-4-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0961902
• LogD (pH = 7.4): 2.0965142
• Log P: 2.0965183
• 摩尔折射率: 97.4949 cm^3
• 极化性: 36.29714 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5