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

• ChemBase编号: 589658
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CC(c2n(c(nn2)Cn2cncc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H23N7O/c1-14-5-6-17-16(10-14)22-20(28-17)27-8-3-4-15(11-27)19-24-23-18(25(19)2)12-26-9-7-21-13-26/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3
• InChIKey: ATKYOVSQZHARPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6957586
• LogD (pH = 7.4): 2.1611376
• Log P: 2.221855
• 摩尔折射率: 107.6079 cm^3
• 极化性: 40.582726 Å^3
• 极化表面积: 77.8 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.87
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 4