3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

• ChemBase编号: 550860
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C22H21N3O3/c1-25(14-19-9-10-23-28-19)13-15-3-2-4-17(11-15)22(27)24-18-6-7-20-16(12-18)5-8-21(20)26/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,24,27)
• InChIKey: MLJJCEXDFUAMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide
• IUPAC传统名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1-oxo-2,3-dihydroinden-5-yl)benzamide
• 别名: 3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.541553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4652976
• LogD (pH = 7.4): 2.7595615
• Log P: 2.8788571
• 摩尔折射率: 109.734 cm^3
• 极化性: 40.40095 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.0
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6