(2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 491816
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: O1c2c(CC1CN(Cc1cnc(nc1)SCC)C)cccc2
• Canonical SMILES: CCSc1ncc(cn1)CN(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C17H21N3OS/c1-3-22-17-18-9-13(10-19-17)11-20(2)12-15-8-14-6-4-5-7-16(14)21-15/h4-7,9-10,15H,3,8,11-12H2,1-2H3
• InChIKey: OBODTGPAANTINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl){[2-(ethylthio)pyrimidin-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1219764
• LogD (pH = 7.4): 2.8247802
• Log P: 3.2948706
• 摩尔折射率: 92.2997 cm^3
• 极化性: 35.495956 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.12
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6