N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 391510
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(noc(c1)C)C(=O)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1noc(c1)C)CCN(C)C
• InChI: InChI=1S/C23H34N4O3/c1-18-14-21(24-30-18)23(28)27(13-12-25(2)3)16-19-8-7-11-26(15-19)17-20-9-5-6-10-22(20)29-4/h5-6,9-10,14,19H,7-8,11-13,15-17H2,1-4H3
• InChIKey: UWQIVFMGGIMAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2355723
• LogD (pH = 7.4): 0.29162413
• Log P: 2.3356054
• 摩尔折射率: 120.4147 cm^3
• 极化性: 45.60964 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -1.61
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 7