N-methyl-5-phenyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 693209
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1ccccc1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C19H19N3O3/c1-22(12-16-14-9-5-6-10-17(14)24-21-16)19(23)15-11-18(25-20-15)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3
• InChIKey: CAGLLBPMBDAPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-phenyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-phenyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9756978
• LogD (pH = 7.4): 2.9756987
• Log P: 2.9756987
• 摩尔折射率: 94.0596 cm^3
• 极化性: 35.85013 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.97
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4