2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 386627
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: c1(CC(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)c(onc1C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)Cc1c(C)noc1C)CCN(C)C
• InChI: InChI=1S/C25H38N4O3/c1-19-23(20(2)32-26-19)15-25(30)29(14-13-27(3)4)17-21-9-8-12-28(16-21)18-22-10-6-7-11-24(22)31-5/h6-7,10-11,21H,8-9,12-18H2,1-5H3
• InChIKey: BRJUXEPPGABYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-(3,5-dimethyl-4-isoxazolyl)-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.609373
• LogD (pH = 7.4): -0.09228264
• Log P: 2.0612905
• 摩尔折射率: 129.4296 cm^3
• 极化性: 49.415318 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -1.48
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 8