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

• ChemBase编号: 822995
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(c1ocnc1)N(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cnco1)Cc1ccncc1
• InChI: InChI=1S/C19H26N4O3/c1-25-11-10-22-8-4-17(5-9-22)14-23(13-16-2-6-20-7-3-16)19(24)18-12-21-15-26-18/h2-3,6-7,12,15,17H,4-5,8-11,13-14H2,1H3
• InChIKey: GWLAKGIOJPIVBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1350017
• LogD (pH = 7.4): -1.3623023
• Log P: 0.080362804
• 摩尔折射率: 99.285 cm^3
• 极化性: 37.76816 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: -0.77
• LOG S: -1.17
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8