N-(dimethyl-1,2-oxazol-4-yl)-3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 856054
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(NC(=O)c2cc(CN(CC3OCCC3)CC)ccc2)c(onc1C)C
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1c(C)noc1C)CC1CCCO1
• InChI: InChI=1S/C20H27N3O3/c1-4-23(13-18-9-6-10-25-18)12-16-7-5-8-17(11-16)20(24)21-19-14(2)22-26-15(19)3/h5,7-8,11,18H,4,6,9-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: FDMAVCCVYRBVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-3-{[ethyl(tetrahydrofuran-2-ylmethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.758528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18922631
• LogD (pH = 7.4): 1.584324
• Log P: 2.4774013
• 摩尔折射率: 104.3207 cm^3
• 极化性: 38.66892 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: 1.75
• LOG S: -3.3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7