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

• ChemBase编号: 669298
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H23N5O/c1-16-4-5-20-19(13-16)25-22(28-20)26-10-6-18(7-11-26)21-24-9-12-27(21)15-17-3-2-8-23-14-17/h2-5,8-9,12-14,18H,6-7,10-11,15H2,1H3
• InChIKey: OOZQOTIRDZGXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC传统名: 5-methyl-2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole
• 别名: 5-methyl-2-{4-[1-(pyridin-3-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): 2.516317
• LogD (pH = 7.4): 3.4995675
• Log P: 3.6303544
• 摩尔折射率: 108.2103 cm^3
• 极化性: 41.99156 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: 2.99
• LOG S: -3.18
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4