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

• ChemBase编号: 455177
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)Cc1nocc1
• InChI: InChI=1S/C18H17N5O3/c1-12-19-15-5-3-4-6-17(15)23(12)11-14-9-16(21-26-14)18(24)22(2)10-13-7-8-25-20-13/h3-9H,10-11H2,1-2H3
• InChIKey: OKUNWFVURFGFNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8203062
• LogD (pH = 7.4): 1.4483443
• Log P: 1.4695976
• 摩尔折射率: 94.2702 cm^3
• 极化性: 35.87089 Å^3
• 极化表面积: 90.19 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: 7
• 质子供体: 0
• Log P: 0.75
• LOG S: -3.17
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 5