[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 712731
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(cc2c(c1)OCCCO2)OC)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H26N4O3/c1-13(2)22-12-19-20-18(22)11-21(3)10-14-8-16-17(9-15(14)23-4)25-7-5-6-24-16/h8-9,12-13H,5-7,10-11H2,1-4H3
• InChIKey: GQYRUKPQBLIFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7788383
• LogD (pH = 7.4): 1.0412208
• Log P: 1.0458405
• 摩尔折射率: 98.0614 cm^3
• 极化性: 37.02521 Å^3
• 极化表面积: 61.64 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: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.63
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6