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

• ChemBase编号: 683834
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(N2CCN(Cc3c(cc4c(c3)OCCO4)OC)CCC2)ncccn1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N4O3/c1-24-16-13-18-17(25-10-11-26-18)12-15(16)14-22-6-3-7-23(9-8-22)19-20-4-2-5-21-19/h2,4-5,12-13H,3,6-11,14H2,1H3
• InChIKey: NBLONSOVPPBBAJ-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-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.10937366
• LogD (pH = 7.4): 1.5024624
• Log P: 1.8235791
• 摩尔折射率: 100.0456 cm^3
• 极化性: 37.951077 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.79
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 4