methyl[2-({5-[(methylsulfanyl)methyl]pyridin-2-yl}oxy)hex-5-en-1-yl](pyridin-3-ylmethyl)amine

• ChemBase编号: 595898
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: n1c(OC(CN(Cc2cnccc2)C)CCC=C)ccc(c1)CSC
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CSC)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H27N3OS/c1-4-5-8-19(15-23(2)14-17-7-6-11-21-12-17)24-20-10-9-18(13-22-20)16-25-3/h4,6-7,9-13,19H,1,5,8,14-16H2,2-3H3
• InChIKey: BQDATFXFFQEUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-({5-[(methylsulfanyl)methyl]pyridin-2-yl}oxy)hex-5-en-1-yl](pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl[2-({5-[(methylsulfanyl)methyl]pyridin-2-yl}oxy)hex-5-en-1-yl](pyridin-3-ylmethyl)amine
• 别名: N-methyl-2-({5-[(methylthio)methyl]pyridin-2-yl}oxy)-N-(pyridin-3-ylmethyl)hex-5-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3626109
• LogD (pH = 7.4): 3.132466
• Log P: 4.1130805
• 摩尔折射率: 106.837 cm^3
• 极化性: 41.58242 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.56
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 11