[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl][(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]methylamine

• ChemBase编号: 844960
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(nnc(o1)CC)CN(Cc1c(cc2c(c1)CCC2)OCC)C
• Canonical SMILES: CCOc1cc2CCCc2cc1CN(Cc1nnc(o1)CC)C
• InChI: InChI=1S/C18H25N3O2/c1-4-17-19-20-18(23-17)12-21(3)11-15-9-13-7-6-8-14(13)10-16(15)22-5-2/h9-10H,4-8,11-12H2,1-3H3
• InChIKey: AUXBSIWKLOUCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl][(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]methylamine
• IUPAC传统名: [(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl][(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]methylamine
• 别名: 1-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1141312
• LogD (pH = 7.4): 2.7076397
• Log P: 2.7241447
• 摩尔折射率: 92.6265 cm^3
• 极化性: 34.678474 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 3.94
• LOG S: -3.86
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7