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

• ChemBase编号: 477181
• 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)onc(c1)C
• Canonical SMILES: CCN(C(=O)c1onc(c1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3/c1-4-25(22(26)21-13-17(2)23-28-21)16-19-8-6-11-24(15-19)12-10-18-7-5-9-20(14-18)27-3/h5,7,9,13-14,19H,4,6,8,10-12,15-16H2,1-3H3
• InChIKey: LCHXCHJCSQRDGA-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)-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-1,2-oxazole-5-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63441825
• LogD (pH = 7.4): 1.0537649
• Log P: 2.4283895
• 摩尔折射率: 111.5905 cm^3
• 极化性: 42.165314 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: 1.78
• LOG S: -3.53
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8