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

• ChemBase编号: 653466
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN(Cc1ncccc1C)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(Cc1ncccc1C)C
• InChI: InChI=1S/C19H24N2O3/c1-14-6-4-7-20-16(14)13-21(2)12-15-10-18-19(11-17(15)22-3)24-9-5-8-23-18/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3
• InChIKey: YHPZZDXZMNTUQX-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)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5030847
• LogD (pH = 7.4): 2.3923979
• Log P: 2.4317575
• 摩尔折射率: 93.8614 cm^3
• 极化性: 36.49861 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.61
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5