N-(2,3-dihydro-1H-inden-4-yl)-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 509482
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(Nc1c2c(CCC2)ccc1)c1cc(CN(Cc2nocc2)C)ccc1
• Canonical SMILES: CN(Cc1ccon1)Cc1cccc(c1)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C22H23N3O2/c1-25(15-19-11-12-27-24-19)14-16-5-2-8-18(13-16)22(26)23-21-10-4-7-17-6-3-9-20(17)21/h2,4-5,7-8,10-13H,3,6,9,14-15H2,1H3,(H,23,26)
• InChIKey: UQLCORABHCFNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}benzamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-3-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.338558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4321241
• LogD (pH = 7.4): 4.1599255
• Log P: 4.1847034
• 摩尔折射率: 108.5478 cm^3
• 极化性: 40.197113 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.61
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6