4-methyl-N-[(4-phenyloxan-4-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 506938
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c1-14(2)19-22-15(3)17(25-19)18(23)21-13-20(9-11-24-12-10-20)16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3,(H,21,23)
• InChIKey: ADMBNCVTWRJPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(4-phenyloxan-4-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.860784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2702851
• LogD (pH = 7.4): 3.270342
• Log P: 3.270343
• 摩尔折射率: 101.0458 cm^3
• 极化性: 38.76301 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.6
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5