1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 855757
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-25-19-13-21-20(26-10-11-27-21)12-18(19)16-24-7-3-6-23(8-9-24)15-17-4-2-5-22-14-17/h2,4-5,12-14H,3,6-11,15-16H2,1H3
• InChIKey: DDUIDDFCKSXOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1708214
• LogD (pH = 7.4): 0.60744333
• Log P: 1.6839838
• 摩尔折射率: 105.3925 cm^3
• 极化性: 41.055943 Å^3
• 极化表面积: 47.06 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: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -0.58
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 5