({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 688807
• 分子式: C18H18ClN3OS
• 平均质量: 359.87302
• 单一同位素质量: 359.08591089
• SMILES: c1(oc(cc1)CN(C(c1ncncc1)C)C)Sc1ccc(Cl)cc1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc(o1)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN3OS/c1-13(17-9-10-20-12-21-17)22(2)11-15-5-8-18(23-15)24-16-6-3-14(19)4-7-16/h3-10,12-13H,11H2,1-2H3
• InChIKey: DJBIJJRWBAUHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: ({5-[(4-chlorophenyl)thio]-2-furyl}methyl)methyl(1-pyrimidin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3602269
• LogD (pH = 7.4): 4.2670465
• Log P: 4.308173
• 摩尔折射率: 98.9824 cm^3
• 极化性: 38.38963 Å^3
• 极化表面积: 42.16 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: 3.88
• LOG S: -4.13
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6