2-methyl-1-{[3-(3-propylmorpholine-4-carbonyl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 587423
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2C(COCC2)CCC)noc(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: CCCC1COCCN1C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H24N4O3/c1-3-6-15-13-26-10-9-23(15)20(25)18-11-16(27-22-18)12-24-14(2)21-17-7-4-5-8-19(17)24/h4-5,7-8,11,15H,3,6,9-10,12-13H2,1-2H3
• InChIKey: ZUGYSFILGLOYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[3-(3-propylmorpholine-4-carbonyl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-{[3-(3-propylmorpholine-4-carbonyl)-1,2-oxazol-5-yl]methyl}-1,3-benzodiazole
• 别名: 2-methyl-1-({3-[(3-propylmorpholin-4-yl)carbonyl]isoxazol-5-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8149815
• LogD (pH = 7.4): 2.4430196
• Log P: 2.4642727
• 摩尔折射率: 101.3561 cm^3
• 极化性: 39.444366 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.62
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5