5-cyclopropyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 549497
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c1(noc(c1)C1CC1)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H35N3O3/c1-19-5-2-3-6-22(19)17-28-12-10-20(11-13-28)16-29(18-23-7-4-14-31-23)26(30)24-15-25(32-27-24)21-8-9-21/h2-3,5-6,15,20-21,23H,4,7-14,16-18H2,1H3
• InChIKey: BGDCOWYMEPAADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-cyclopropyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.496401
• LogD (pH = 7.4): 1.9806544
• Log P: 3.788855
• 摩尔折射率: 126.5205 cm^3
• 极化性: 48.08871 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.22
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8