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

• ChemBase编号: 755677
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nc2c(o1)cccc2)N1CCC(c2n(c(nn2)Cn2cncc2)C)CC1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nc2c(o1)cccc2)Cn1cncc1
• InChI: InChI=1S/C19H21N7O/c1-24-17(12-25-11-8-20-13-25)22-23-18(24)14-6-9-26(10-7-14)19-21-15-4-2-3-5-16(15)27-19/h2-5,8,11,13-14H,6-7,9-10,12H2,1H3
• InChIKey: RLCCSQJIDCEESI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0262728
• LogD (pH = 7.4): 1.4918067
• Log P: 1.5525261
• 摩尔折射率: 102.7207 cm^3
• 极化性: 38.822037 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: 1.73
• LOG S: -3.33
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 4