5-{[benzyl(methyl)amino]methyl}-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 344297
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC1OCCc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-26(15-17-7-3-2-4-8-17)16-19-13-21(25-29-19)23(27)24-14-22-20-10-6-5-9-18(20)11-12-28-22/h2-10,13,22H,11-12,14-16H2,1H3,(H,24,27)
• InChIKey: CTXCAGXGUSLQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1816025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5964967
• LogD (pH = 7.4): 2.9983237
• Log P: 3.1609821
• 摩尔折射率: 112.7718 cm^3
• 极化性: 42.6324 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.08
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7