1-[(2,2-dimethyloxan-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 826832
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(c2c(cncc2)C)CCN(CC2CC(OCC2)(C)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H31N3O/c1-16-14-20-7-5-18(16)22-9-4-8-21(10-11-22)15-17-6-12-23-19(2,3)13-17/h5,7,14,17H,4,6,8-13,15H2,1-3H3
• InChIKey: ISGNZFQMCNUICL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9276307
• LogD (pH = 7.4): -0.4934795
• Log P: 2.4030564
• 摩尔折射率: 96.6369 cm^3
• 极化性: 37.03815 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: 3.05
• LOG S: -3.11
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3