N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3,5-dimethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 689234
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(C(=O)N(Cc2ccncc2)CC2CCN(CC2)CCOC)c(onc1C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1c(C)noc1C)Cc1ccncc1
• InChI: InChI=1S/C21H30N4O3/c1-16-20(17(2)28-23-16)21(26)25(14-18-4-8-22-9-5-18)15-19-6-10-24(11-7-19)12-13-27-3/h4-5,8-9,19H,6-7,10-15H2,1-3H3
• InChIKey: UVWBLBXNZRYMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3,5-dimethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3,5-dimethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3,5-dimethyl-N-(pyridin-4-ylmethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3014266
• LogD (pH = 7.4): -0.528718
• Log P: 0.91394717
• 摩尔折射率: 109.8813 cm^3
• 极化性: 41.288868 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.12
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8