2-(dimethyl-1,2-oxazol-4-yl)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 712621
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(CC(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)c(onc1C)C
• Canonical SMILES: COc1cccc(c1)CCN1CCCC(C1)CN(C(=O)Cc1c(C)noc1C)CC
• InChI: InChI=1S/C24H35N3O3/c1-5-27(24(28)15-23-18(2)25-30-19(23)3)17-21-9-7-12-26(16-21)13-11-20-8-6-10-22(14-20)29-4/h6,8,10,14,21H,5,7,9,11-13,15-17H2,1-4H3
• InChIKey: IXJIVEYAOTYGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45927632
• LogD (pH = 7.4): 1.1781154
• Log P: 2.6881151
• 摩尔折射率: 120.9141 cm^3
• 极化性: 45.972576 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.14
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7