2-[(4-benzylpiperazin-1-yl)methyl]-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 351843
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C26H30N4O3/c31-26(27-16-22-11-10-21-8-4-5-9-24(21)33-22)23-19-32-25(28-23)18-30-14-12-29(13-15-30)17-20-6-2-1-3-7-20/h1-9,19,22H,10-18H2,(H,27,31)/t22-/m1/s1
• InChIKey: DRIWNHFHJMWGKV-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2129135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0252625
• LogD (pH = 7.4): 2.712679
• Log P: 3.1497335
• 摩尔折射率: 127.0359 cm^3
• 极化性: 48.94292 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.02
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7