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

• ChemBase编号: 773186
• 分子式: C21H21ClN4O4
• 平均质量: 428.86884
• 单一同位素质量: 428.12513285
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H21ClN4O4/c22-16-8-18(11-24-10-16)29-14-19-9-20(25-30-19)21(27)26(13-17-2-1-7-28-17)12-15-3-5-23-6-4-15/h3-6,8-11,17H,1-2,7,12-14H2
• InChIKey: MYABPKWDWVHMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7096039
• LogD (pH = 7.4): 1.8185668
• Log P: 1.8201989
• 摩尔折射率: 110.3114 cm^3
• 极化性: 42.05253 Å^3
• 极化表面积: 90.58 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: 7
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.48
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 8