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

• ChemBase编号: 778499
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)ncoc1C
• Canonical SMILES: CCN(C(=O)c1ncoc1C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3/c1-4-25(22(26)21-17(2)28-16-23-21)15-19-8-6-11-24(14-19)12-10-18-7-5-9-20(13-18)27-3/h5,7,9,13,16,19H,4,6,8,10-12,14-15H2,1-3H3
• InChIKey: CVIPQKGASALHRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5455171
• LogD (pH = 7.4): 1.1309328
• Log P: 2.5397758
• 摩尔折射率: 111.1666 cm^3
• 极化性: 42.16491 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: 2.02
• LOG S: -3.74
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8