2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 596067
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(CC(=O)N(Cc2ncccc2)CC2OCCC2)csc1C
• Canonical SMILES: Cc1scc(n1)CC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H21N3O2S/c1-13-19-15(12-23-13)9-17(21)20(11-16-6-4-8-22-16)10-14-5-2-3-7-18-14/h2-3,5,7,12,16H,4,6,8-11H2,1H3
• InChIKey: JNOOUFURBJOBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4069313
• LogD (pH = 7.4): 1.4257284
• Log P: 1.425973
• 摩尔折射率: 88.4465 cm^3
• 极化性: 34.48026 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 0.89
• LOG S: -1.07
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6