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

• ChemBase编号: 318013
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(c1ocnc1)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cnco1)CC(C)C
• InChI: InChI=1S/C22H31N3O3/c1-17(2)13-25(22(26)21-12-23-16-28-21)14-18-8-10-24(11-9-18)15-19-6-4-5-7-20(19)27-3/h4-7,12,16-18H,8-11,13-15H2,1-3H3
• InChIKey: KEUXYEWYTCPVRQ-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)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1,3-oxazole-5-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36206174
• LogD (pH = 7.4): 1.4026895
• Log P: 2.4316428
• 摩尔折射率: 110.6058 cm^3
• 极化性: 42.31361 Å^3

Provided by Chembridge

• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.68