1-{2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}-4-methyl-1,4-diazepane

• ChemBase编号: 317153
• 分子式: C17H26ClN3O
• 平均质量: 323.86084
• 单一同位素质量: 323.17644015
• SMILES: n1c(OC(CN2CCN(CCC2)C)CCC=C)ccc(c1)Cl
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)Cl)CN1CCCN(CC1)C
• InChI: InChI=1S/C17H26ClN3O/c1-3-4-6-16(22-17-8-7-15(18)13-19-17)14-21-10-5-9-20(2)11-12-21/h3,7-8,13,16H,1,4-6,9-12,14H2,2H3
• InChIKey: GVTIGZHAFKRCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}-4-methyl-1,4-diazepane
• 别名: 1-{2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20637655
• LogD (pH = 7.4): 1.4036453
• Log P: 3.2463748
• 摩尔折射率: 92.6061 cm^3
• 极化性: 36.164555 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.72
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7