N-methyl-2-(oxan-2-ylmethoxy)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 776566
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: n1c(scc1CN(C(=O)COCC1OCCCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)COCC1CCCCO1
• InChI: InChI=1S/C19H24N2O3S/c1-21(18(22)13-23-12-17-9-5-6-10-24-17)11-16-14-25-19(20-16)15-7-3-2-4-8-15/h2-4,7-8,14,17H,5-6,9-13H2,1H3
• InChIKey: TZXORYHLIRJUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(oxan-2-ylmethoxy)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(oxan-2-ylmethoxy)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(tetrahydro-2H-pyran-2-ylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.792063
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5955002
• LogD (pH = 7.4): 2.5956066
• Log P: 2.595608
• 摩尔折射率: 107.9688 cm^3
• 极化性: 38.66 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.09
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7