2-benzyl-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 653591
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H24N2O2S/c26-22(20-16-28-21(25-20)15-18-7-3-1-4-8-18)24-17-23(11-13-27-14-12-23)19-9-5-2-6-10-19/h1-10,16H,11-15,17H2,(H,24,26)
• InChIKey: MRSIEPURMVSGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.542372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9832003
• LogD (pH = 7.4): 3.9832015
• Log P: 3.9832015
• 摩尔折射率: 111.8187 cm^3
• 极化性: 42.906178 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.16
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6