dimethyl[(6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]amine

• ChemBase编号: 476006
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: n1c(OC(CN2CCCOCC2)CCC=C)ccc(c1)CN(C)C
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CN(C)C)CN1CCOCCC1
• InChI: InChI=1S/C19H31N3O2/c1-4-5-7-18(16-22-10-6-12-23-13-11-22)24-19-9-8-17(14-20-19)15-21(2)3/h4,8-9,14,18H,1,5-7,10-13,15-16H2,2-3H3
• InChIKey: HHROEIXAWDOKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(6-{[1-(1,4-oxazepan-4-ylmethyl)pent-4-en-1-yl]oxy}pyridin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8527186
• LogD (pH = 7.4): 0.6918722
• Log P: 2.518107
• 摩尔折射率: 99.3684 cm^3
• 极化性: 38.66922 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.44
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9