3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1-methyl-1H-1,3-benzodiazol-2-yl)benzamide

• ChemBase编号: 817727
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc2c(n1C)cccc2)NC(=O)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)Nc1nc2c(n1C)cccc2)Cc1ccno1
• InChI: InChI=1S/C21H21N5O2/c1-25(14-17-10-11-22-28-17)13-15-6-5-7-16(12-15)20(27)24-21-23-18-8-3-4-9-19(18)26(21)2/h3-12H,13-14H2,1-2H3,(H,23,24,27)
• InChIKey: CAOYIWCSIQYWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1-methyl-1H-1,3-benzodiazol-2-yl)benzamide
• IUPAC传统名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1-methyl-1,3-benzodiazol-2-yl)benzamide
• 别名: 3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-benzimidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.25892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8000715
• LogD (pH = 7.4): 3.0914893
• Log P: 3.2097313
• 摩尔折射率: 109.3468 cm^3
• 极化性: 41.640026 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 2.38
• LOG S: -3.97
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6