2-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 374499
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(oc2c1ccc(C(=O)NCC(N1CCCCC1)c1cnccc1)c2)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H24N4O2/c1-15-24-18-8-7-16(12-20(18)27-15)21(26)23-14-19(17-6-5-9-22-13-17)25-10-3-2-4-11-25/h5-9,12-13,19H,2-4,10-11,14H2,1H3,(H,23,26)
• InChIKey: FLJDBVLMSWAEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09288494
• LogD (pH = 7.4): 1.5663587
• Log P: 1.952825
• 摩尔折射率: 103.4259 cm^3
• 极化性: 40.80472 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.56
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5