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

• ChemBase编号: 697664
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(C(Cc1cnccn1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-14(9-16-12-20-5-6-21-16)22(2)13-15-10-18-19(11-17(15)23-3)25-8-4-7-24-18/h5-6,10-12,14H,4,7-9,13H2,1-3H3
• InChIKey: SNNJRQNMKFYYCW-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)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1390684
• LogD (pH = 7.4): 0.6278699
• Log P: 1.3542515
• 摩尔折射率: 95.7815 cm^3
• 极化性: 37.45037 Å^3
• 极化表面积: 56.71 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: 1.84
• LOG S: -2.27
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6