N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 319113
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5O3/c1-22(12-17-19-14-4-2-3-5-15(14)20-17)18(24)16-10-13(26-21-16)11-23-6-8-25-9-7-23/h2-5,10H,6-9,11-12H2,1H3,(H,19,20)
• InChIKey: LOVCWVUYNJBUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.469097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45340744
• LogD (pH = 7.4): 0.7439404
• Log P: 0.7484292
• 摩尔折射率: 96.3446 cm^3
• 极化性: 37.449825 Å^3
• 极化表面积: 87.49 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: -1.36
• LOG S: -1.93
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 5