2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-1,3-benzoxazole

• ChemBase编号: 482555
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: Cc1nc(sc1C(=O)N1CCC(CC1)c1nc2c(o1)cccc2)C(C)C
• InChI: InChI=1S/C20H23N3O2S/c1-12(2)19-21-13(3)17(26-19)20(24)23-10-8-14(9-11-23)18-22-15-6-4-5-7-16(15)25-18/h4-7,12,14H,8-11H2,1-3H3
• InChIKey: WIPNIDJASPFNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-1,3-benzoxazole
• IUPAC传统名: 2-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-benzoxazole
• 别名: 2-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2997582
• LogD (pH = 7.4): 3.2998133
• Log P: 3.299814
• 摩尔折射率: 101.0579 cm^3
• 极化性: 39.72494 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3