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

• ChemBase编号: 675653
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1C(=O)CCCC1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C22H22FN3O3/c23-17-6-2-1-5-15(17)14-20-25-18-9-8-16(13-19(18)29-20)22(28)24-10-12-26-11-4-3-7-21(26)27/h1-2,5-6,8-9,13H,3-4,7,10-12,14H2,(H,24,28)
• InChIKey: JVLFQIVNRGIEFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4113965
• LogD (pH = 7.4): 2.4113986
• Log P: 2.4113986
• 摩尔折射率: 105.8638 cm^3
• 极化性: 41.05581 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.6
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6