2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 772371
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: c1(CC(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)Cc1c(C)noc1C
• InChI: InChI=1S/C26H37N3O3/c1-19-7-4-5-8-23(19)17-28-12-10-22(11-13-28)16-29(18-24-9-6-14-31-24)26(30)15-25-20(2)27-32-21(25)3/h4-5,7-8,22,24H,6,9-18H2,1-3H3
• InChIKey: BAXOBHCZGMRCHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20173097
• LogD (pH = 7.4): 1.2825696
• Log P: 3.090771
• 摩尔折射率: 128.342 cm^3
• 极化性: 48.94103 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: 3.21
• LOG S: -3.49
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8