N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 598941
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: c1(noc(c1)CCC)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C25H37N3O3/c1-5-8-22-15-23(26-31-22)25(29)28(16-19(2)3)17-20-11-13-27(14-12-20)18-21-9-6-7-10-24(21)30-4/h6-7,9-10,15,19-20H,5,8,11-14,16-18H2,1-4H3
• InChIKey: CYYSHXZNYGEWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.693094
• LogD (pH = 7.4): 3.457845
• Log P: 4.4867983
• 摩尔折射率: 125.3636 cm^3
• 极化性: 47.762997 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.27
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6