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

• ChemBase编号: 663973
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc2c(o1)cccc2)N1CCC(c2n(c(nn2)CN2CCOCC2)C)CC1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nc2c(o1)cccc2)CN1CCOCC1
• InChI: InChI=1S/C20H26N6O2/c1-24-18(14-25-10-12-27-13-11-25)22-23-19(24)15-6-8-26(9-7-15)20-21-16-4-2-3-5-17(16)28-20/h2-5,15H,6-14H2,1H3
• InChIKey: UEKIKAKXHKNTCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3700814
• LogD (pH = 7.4): 1.444704
• Log P: 1.4457433
• 摩尔折射率: 107.8738 cm^3
• 极化性: 41.34815 Å^3
• 极化表面积: 72.45 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: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.65
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 4