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

• ChemBase编号: 721439
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: n1c(c(sc1CCC)CNC(=O)CC1NCCOC1)C
• Canonical SMILES: Cc1nc(sc1CNC(=O)CC1COCCN1)CCC
• InChI: InChI=1S/C14H23N3O2S/c1-3-4-14-17-10(2)12(20-14)8-16-13(18)7-11-9-19-6-5-15-11/h11,15H,3-9H2,1-2H3,(H,16,18)
• InChIKey: YCVSBTIEBULDNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.365807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5947684
• LogD (pH = 7.4): 0.122980356
• Log P: 0.6953624
• 摩尔折射率: 78.8062 cm^3
• 极化性: 30.92465 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.71
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6