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

• ChemBase编号: 589059
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NCC1CCCCO1
• InChI: InChI=1S/C19H22N4O3/c1-13-21-16-7-2-3-8-18(16)23(13)12-15-10-17(22-26-15)19(24)20-11-14-6-4-5-9-25-14/h2-3,7-8,10,14H,4-6,9,11-12H2,1H3,(H,20,24)
• InChIKey: VJUBKCVXJKEQTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.299278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2892975
• LogD (pH = 7.4): 1.9173307
• Log P: 1.9385889
• 摩尔折射率: 96.6968 cm^3
• 极化性: 37.60587 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.82
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5