2-(3-fluorophenyl)-N-methyl-N-[2-(piperidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 626263
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1c(oc2c1cc(C(=O)N(CCN1CCCCC1)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)N(CCN1CCCCC1)C
• InChI: InChI=1S/C22H24FN3O2/c1-25(12-13-26-10-3-2-4-11-26)22(27)17-8-9-20-19(15-17)24-21(28-20)16-6-5-7-18(23)14-16/h5-9,14-15H,2-4,10-13H2,1H3
• InChIKey: MRILGDQAKUBRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-methyl-N-[2-(piperidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-methyl-N-[2-(piperidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(3-fluorophenyl)-N-methyl-N-[2-(1-piperidinyl)ethyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93077093
• LogD (pH = 7.4): 2.7021625
• Log P: 3.6543407
• 摩尔折射率: 117.074 cm^3
• 极化性: 42.117992 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.05
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5