1-(2-methylpyridin-4-yl)-4-(oxolan-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 575989
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(c2cc(ncc2)C)CCN(CC2COCC2)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)CC1CCOC1
• InChI: InChI=1S/C16H25N3O/c1-14-11-16(3-5-17-14)19-7-2-6-18(8-9-19)12-15-4-10-20-13-15/h3,5,11,15H,2,4,6-10,12-13H2,1H3
• InChIKey: ZUPAMLROIQTGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-(oxolan-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-(oxolan-3-ylmethyl)-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-(tetrahydro-3-furanylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.78145
• LogD (pH = 7.4): -2.0691917
• Log P: 0.92084163
• 摩尔折射率: 82.4304 cm^3
• 极化性: 31.507273 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.56
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3