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

• ChemBase编号: 345652
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C)C
• InChI: InChI=1S/C24H35N3O2/c1-18(2)14-22-15-23(25-29-22)24(28)26(4)16-20-9-7-12-27(17-20)13-11-21-10-6-5-8-19(21)3/h5-6,8,10,15,18,20H,7,9,11-14,16-17H2,1-4H3
• InChIKey: QMHOGGVLZNBITA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2276857
• LogD (pH = 7.4): 2.6950731
• Log P: 4.5308247
• 摩尔折射率: 119.4022 cm^3
• 极化性: 45.09476 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.57
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7