5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 493763
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1cnc2c1cccc2)CCC1CCCCO1
• InChI: InChI=1S/C20H24N4O3/c1-23(10-9-15-6-4-5-11-26-15)20(25)18-12-16(27-22-18)13-24-14-21-17-7-2-3-8-19(17)24/h2-3,7-8,12,14-15H,4-6,9-11,13H2,1H3
• InChIKey: XJZMPICQSSBXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8165975
• LogD (pH = 7.4): 2.0935307
• Log P: 2.09916
• 摩尔折射率: 102.0182 cm^3
• 极化性: 39.523026 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.4
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6