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

• ChemBase编号: 469127
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(noc(c1)C)C(=O)N(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1noc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C20H28N4O3/c1-16-13-19(22-27-16)20(25)24(14-17-3-7-21-8-4-17)15-18-5-9-23(10-6-18)11-12-26-2/h3-4,7-8,13,18H,5-6,9-12,14-15H2,1-2H3
• InChIKey: FWIDGZNJWZELQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.046937
• LogD (pH = 7.4): -0.27423772
• Log P: 1.1684273
• 摩尔折射率: 104.9178 cm^3
• 极化性: 39.53366 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: -0.35
• LOG S: -1.63
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8