N-(cyclopropylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 385457
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(CC1CC1)CC1OCCC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C20H25N3O4/c1-14-4-7-16(10-21-14)26-13-18-9-19(22-27-18)20(24)23(11-15-5-6-15)12-17-3-2-8-25-17/h4,7,9-10,15,17H,2-3,5-6,8,11-13H2,1H3
• InChIKey: HKDJQTRVDOULTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(cyclopropylmethyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4125887
• LogD (pH = 7.4): 1.617864
• Log P: 1.6213009
• 摩尔折射率: 99.5844 cm^3
• 极化性: 37.99021 Å^3
• 极化表面积: 77.69 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: 2.14
• LOG S: -3.63
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8