4-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 501260
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(C(=O)N(Cc2cc(OCC3COCC3)ccc2)Cc2ncccc2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C22H24N4O4/c1-16-21(25-30-24-16)22(27)26(13-19-6-2-3-9-23-19)12-17-5-4-7-20(11-17)29-15-18-8-10-28-14-18/h2-7,9,11,18H,8,10,12-15H2,1H3
• InChIKey: ZSHALOSKULYNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: 4-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: 4-methyl-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5334948
• LogD (pH = 7.4): 1.5509262
• Log P: 1.5511533
• 摩尔折射率: 111.1229 cm^3
• 极化性: 41.904697 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: 1.42
• LOG S: -3.24
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 8