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

• ChemBase编号: 360000
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc2c(o1)cccc2)N1CC(c2n(c(nn2)CN2CCCC2)C)CCC1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nc2c(o1)cccc2)CN1CCCC1
• InChI: InChI=1S/C20H26N6O/c1-24-18(14-25-10-4-5-11-25)22-23-19(24)15-7-6-12-26(13-15)20-21-16-8-2-3-9-17(16)27-20/h2-3,8-9,15H,4-7,10-14H2,1H3
• InChIKey: VEZMNTSXCDPCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC传统名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole
• 别名: 2-{3-[4-methyl-5-(pyrrolidin-1-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64374864
• LogD (pH = 7.4): 2.0574768
• Log P: 2.2259488
• 摩尔折射率: 106.1863 cm^3
• 极化性: 40.65158 Å^3
• 极化表面积: 63.22 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: 2.75
• LOG S: -3.21
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 4