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

• ChemBase编号: 620781
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: n1c(scc1CN(C(=O)COCC1OCCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)COCC1CCCO1
• InChI: InChI=1S/C18H22N2O3S/c1-20(17(21)12-22-11-16-8-5-9-23-16)10-15-13-24-18(19-15)14-6-3-2-4-7-14/h2-4,6-7,13,16H,5,8-12H2,1H3
• InChIKey: IMZHJHOOZCYWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(oxolan-2-ylmethoxy)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(oxolan-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-2-furanylmethoxy)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): 2.1509316
• LogD (pH = 7.4): 2.151038
• Log P: 2.1510394
• 摩尔折射率: 103.3678 cm^3
• 极化性: 36.821384 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: 2.08
• LOG S: -3.5
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7