[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 457938
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: COc1cc2CCCc2cc1CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H21N3O3/c1-23-19-6-15-4-2-3-14(15)5-16(19)7-22(8-17-10-24-12-20-17)9-18-11-25-13-21-18/h5-6,10-13H,2-4,7-9H2,1H3
• InChIKey: NAPUNLGJVJSRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2259324
• LogD (pH = 7.4): 2.259879
• Log P: 2.2603297
• 摩尔折射率: 93.5447 cm^3
• 极化性: 35.685658 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.81
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 7