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

• ChemBase编号: 485125
• 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)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H23N5O/c1-16-6-7-20-19(12-16)25-22(28-20)27-10-3-5-18(15-27)21-24-9-11-26(21)14-17-4-2-8-23-13-17/h2,4,6-9,11-13,18H,3,5,10,14-15H2,1H3
• InChIKey: ZMMGNMQSCXOADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC传统名: 5-methyl-2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole
• 别名: 5-methyl-2-{3-[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): 2.700742
• LogD (pH = 7.4): 3.6795926
• Log P: 3.7862618
• 摩尔折射率: 108.0563 cm^3
• 极化性: 41.991158 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: 3.04
• LOG S: -3.22
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4