2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 432700
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cc(C)cc2)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-15-7-8-19-18(11-15)25(21(27)28-19)14-20(26)23-17-6-4-10-24(13-17)12-16-5-2-3-9-22-16/h2-3,5,7-9,11,17H,4,6,10,12-14H2,1H3,(H,23,26)
• InChIKey: FCAYTZDVYUDRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.722814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40558502
• LogD (pH = 7.4): 1.5886214
• Log P: 1.6763124
• 摩尔折射率: 104.3886 cm^3
• 极化性: 40.50958 Å^3
• 极化表面积: 74.77 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: 1.16
• LOG S: -1.66
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5