(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 766454
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(ncc(cn1)CNCc1cc2c(OCCCO2)cc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CNCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H23N3O2S/c1-2-8-24-18-20-12-15(13-21-18)11-19-10-14-4-5-16-17(9-14)23-7-3-6-22-16/h4-5,9,12-13,19H,2-3,6-8,10-11H2,1H3
• InChIKey: FOESKDQFQUYNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• 别名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl){[2-(propylthio)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43466565
• LogD (pH = 7.4): 2.166917
• Log P: 2.9882052
• 摩尔折射率: 98.4324 cm^3
• 极化性: 38.085102 Å^3
• 极化表面积: 56.27 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.9
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 7