2-[(2-fluorophenyl)methyl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 789013
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1CCC(CC1)O)c2)Cc1c(F)cccc1
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O3/c23-18-4-2-1-3-15(18)14-21-25-19-6-5-16(13-20(19)29-21)22(28)24-9-12-26-10-7-17(27)8-11-26/h1-6,13,17,27H,7-12,14H2,(H,24,28)
• InChIKey: MDUWAURLHXJKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-[2-(4-hydroxy-1-piperidinyl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3696375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25271836
• LogD (pH = 7.4): 1.4205791
• Log P: 1.8309923
• 摩尔折射率: 107.8206 cm^3
• 极化性: 41.98314 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -4.15
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6