5-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase编号: 521655
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H21N5OS/c1-14-4-5-18-17(9-14)23-20(26-18)25-7-2-3-15(10-25)19-21-6-8-24(19)11-16-12-27-13-22-16/h4-6,8-9,12-13,15H,2-3,7,10-11H2,1H3
• InChIKey: MSMDSHAECKFOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC传统名: 5-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole
• 别名: 5-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8295302
• LogD (pH = 7.4): 3.6425364
• Log P: 3.7441988
• 摩尔折射率: 104.8994 cm^3
• 极化性: 40.653202 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 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: -4.32
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4